N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide

C17H29NO6 — CID 58402353

IUPACN-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide
SMILESC=CC(=O)CCCCOCC(O)C(O)COCCCNC(=O)C=C
InChIInChI=1S/C17H29NO6/c1-3-14(19)8-5-6-10-23-12-15(20)16(21)13-24-11-7-9-18-17(22)4-2/h3-4,15-16,20-21H,1-2,5-13H2,(H,18,22)
InChIKeyJVEVLECXKYVWQH-UHFFFAOYSA-N
MW343.42 g/mol
LogP0.36
Rot. Bonds16

About N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide

N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide (PubChem CID 58402353) has the molecular formula C17H29NO6 and a molecular weight of 343.42 g/mol. Its IUPAC name is N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide
PubChem CID58402353
Molecular FormulaC17H29NO6
Molecular Weight343.42 g/mol
Exact Mass343.20
IUPAC NameN-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide
SMILESC=CC(=O)CCCCOCC(O)C(O)COCCCNC(=O)C=C
InChIInChI=1S/C17H29NO6/c1-3-14(19)8-5-6-10-23-12-15(20)16(21)13-24-11-7-9-18-17(22)4-2/h3-4,15-16,20-21H,1-2,5-13H2,(H,18,22)
InChIKeyJVEVLECXKYVWQH-UHFFFAOYSA-N
XLogP0.36
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]-2-hydroxypropyl]prop-2-enamide
CID 58402342
N-[2-hydroxy-3-[2-(2-hydroxy-5-oxohept-6-enoxy)propoxy]propyl]prop-2-enamide
CID 58402356
N-[2-hydroxy-3-[4-(2-hydroxy-5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide
CID 58402357
N-[3-[2-(5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide
CID 58402360
N-[2-[2,3-dihydroxy-4-(4-oxohex-5-enoxy)butoxy]ethyl]prop-2-enamide
CID 58402363
N-[2-hydroxy-3-[2-(2-hydroxy-5-oxohept-6-enoxy)ethoxy]propyl]prop-2-enamide
CID 58402366
N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]butoxy]propyl]prop-2-enamide
CID 58402367
N-[3-[2,3-bis(2-hydroxy-5-oxohept-6-enoxy)propoxy]-2-hydroxypropyl]prop-2-enamide
CID 58402368
N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2,2-bis[(2-hydroxy-5-oxohept-6-enoxy)methyl]propoxy]propyl]prop-2-enamide
CID 58444874
N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-(2-hydroxy-5-oxooctoxy)propoxy]propyl]prop-2-enamide
CID 58444913
N-[2-hydroxy-3-[2-[(2-hydroxy-5-oxohept-6-enoxy)methyl]-3-[2-hydroxy-3-(prop-2-enoylamino)propoxy]-2-[[2-hydroxy-3-(prop-2-enoylamino)propoxy]methyl]propoxy]propyl]prop-2-enamide
CID 88901611
N-[2-hydroxy-3-[3-(2-hydroxy-5-oxohept-6-enoxy)-2-[2-hydroxy-3-(prop-2-enoylamino)propoxy]propoxy]propyl]prop-2-enamide
CID 121316169

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide?
The IUPAC name of N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide (CID 58402353) is N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide is C=CC(=O)CCCCOCC(O)C(O)COCCCNC(=O)C=C.
What is the InChIKey of N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide?
The InChIKey is JVEVLECXKYVWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO6/c1-3-14(19)8-5-6-10-23-12-15(20)16(21)13-24-11-7-9-18-17(22)4-2/h3-4,15-16,20-21H,1-2,5-13H2,(H,18,22).
What are the key properties of N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide?
N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide has a molecular weight of 343.42 g/mol, XLogP of 0.36, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,3-dihydroxy-4-(5-oxohept-6-enoxy)butoxy]propyl]prop-2-enamide is sourced from PubChem (CID 58402353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).