7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide

C86H131N9O21 — CID 159478987

IUPAC7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)CCCCOCC(COCCCCC(=O)C=C)(COCCCNC(=O)C=C)NC(=O)C=C.C=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.C=CC(=O)CCCN(CCN(CCNC(=O)C=C)C(=O)C=C)C(=O)C=C.C=CC(=O)CCCNC(=O)C=C.C=CC(=O)NCCN(CCNC(=O)C=C)C(=O)C=C
InChIInChI=1S/C27H42N2O7.C19H27N3O4.C18H30O5.C13H19N3O3.C9H13NO2/c1-5-23(30)14-9-11-17-34-20-27(29-26(33)8-4,21-35-18-12-10-15-24(31)6-2)22-36-19-13-16-28-25(32)7-3;1-5-16(23)10-9-12-21(18(25)7-3)14-15-22(19(26)8-4)13-11-20-17(24)6-2;1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2;1-4-11(17)14-7-9-16(13(19)6-3)10-8-15-12(18)5-2;1-3-8(11)6-5-7-10-9(12)4-2/h5-8H,1-4,9-22H2,(H,28,32)(H,29,33);5-8H,1-4,9-15H2,(H,20,24);3-4H,1-2,5-16H2;4-6H,1-3,7-10H2,(H,14,17)(H,15,18);3-4H,1-2,5-7H2,(H,10,12)
InChIKeyLWTIMCVWRDWVJA-UHFFFAOYSA-N
MW1627.04 g/mol
LogP6.79
Rot. Bonds72

About 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide

7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide (PubChem CID 159478987) has the molecular formula C86H131N9O21 and a molecular weight of 1627.04 g/mol. Its IUPAC name is 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide.

Molecular Properties

Compound Name7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide
PubChem CID159478987
Molecular FormulaC86H131N9O21
Molecular Weight1627.04 g/mol
Exact Mass1625.95
IUPAC Name7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide
SMILESC=CC(=O)CCCCOCC(COCCCCC(=O)C=C)(COCCCNC(=O)C=C)NC(=O)C=C.C=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.C=CC(=O)CCCN(CCN(CCNC(=O)C=C)C(=O)C=C)C(=O)C=C.C=CC(=O)CCCNC(=O)C=C.C=CC(=O)NCCN(CCNC(=O)C=C)C(=O)C=C
InChIInChI=1S/C27H42N2O7.C19H27N3O4.C18H30O5.C13H19N3O3.C9H13NO2/c1-5-23(30)14-9-11-17-34-20-27(29-26(33)8-4,21-35-18-12-10-15-24(31)6-2)22-36-19-13-16-28-25(32)7-3;1-5-16(23)10-9-12-21(18(25)7-3)14-15-22(19(26)8-4)13-11-20-17(24)6-2;1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2;1-4-11(17)14-7-9-16(13(19)6-3)10-8-15-12(18)5-2;1-3-8(11)6-5-7-10-9(12)4-2/h5-8H,1-4,9-22H2,(H,28,32)(H,29,33);5-8H,1-4,9-15H2,(H,20,24);3-4H,1-2,5-16H2;4-6H,1-3,7-10H2,(H,14,17)(H,15,18);3-4H,1-2,5-7H2,(H,10,12)
InChIKeyLWTIMCVWRDWVJA-UHFFFAOYSA-N
XLogP6.79
TPSA393.33 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds72
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001627.04
LogP ≤ 56.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide?
The IUPAC name of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide (CID 159478987) is 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide.
What is the SMILES notation for 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide?
The canonical SMILES for 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide is C=CC(=O)CCCCOCC(COCCCCC(=O)C=C)(COCCCNC(=O)C=C)NC(=O)C=C.C=CC(=O)CCCCOCCOCCOCCCCC(=O)C=C.C=CC(=O)CCCN(CCN(CCNC(=O)C=C)C(=O)C=C)C(=O)C=C.C=CC(=O)CCCNC(=O)C=C.C=CC(=O)NCCN(CCNC(=O)C=C)C(=O)C=C.
What is the InChIKey of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide?
The InChIKey is LWTIMCVWRDWVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O7.C19H27N3O4.C18H30O5.C13H19N3O3.C9H13NO2/c1-5-23(30)14-9-11-17-34-20-27(29-26(33)8-4,21-35-18-12-10-15-24(31)6-2)22-36-19-13-16-28-25(32)7-3;1-5-16(23)10-9-12-21(18(25)7-3)14-15-22(19(26)8-4)13-11-20-17(24)6-2;1-3-17(19)9-5-7-11-21-13-15-23-16-14-22-12-8-6-10-18(20)4-2;1-4-11(17)14-7-9-16(13(19)6-3)10-8-15-12(18)5-2;1-3-8(11)6-5-7-10-9(12)4-2/h5-8H,1-4,9-22H2,(H,28,32)(H,29,33);5-8H,1-4,9-15H2,(H,20,24);3-4H,1-2,5-16H2;4-6H,1-3,7-10H2,(H,14,17)(H,15,18);3-4H,1-2,5-7H2,(H,10,12).
What are the key properties of 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide?
7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide has a molecular weight of 1627.04 g/mol, XLogP of 6.79, 72 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(5-oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;N-[3-[3-(5-oxohept-6-enoxy)-2-(5-oxohept-6-enoxymethyl)-2-(prop-2-enoylamino)propoxy]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)prop-2-enamide;N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[prop-2-enoyl-[2-(prop-2-enoylamino)ethyl]amino]ethyl]prop-2-enamide is sourced from PubChem (CID 159478987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).