octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

C45H82N2O8 — CID 76688056

IUPACoctadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCC=CCCCOC(=O)CCN(CCCCN(CCC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C45H82N2O8/c1-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-31-39-53-41(49)33-37-47(43(51)55-45(6,7)8)35-29-28-34-46(42(50)54-44(3,4)5)36-32-40(48)52-38-30-26-14-12-10-2/h12,14,19-20H,9-11,13,15-18,21-39H2,1-8H3
InChIKeyIRDINUNLOQSXLE-UHFFFAOYSA-N
MW779.16 g/mol
LogP11.89
Rot. Bonds32

About octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate

octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (PubChem CID 76688056) has the molecular formula C45H82N2O8 and a molecular weight of 779.16 g/mol. Its IUPAC name is octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.

Molecular Properties

Compound Nameoctadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
PubChem CID76688056
Molecular FormulaC45H82N2O8
Molecular Weight779.16 g/mol
Exact Mass778.61
IUPAC Nameoctadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
SMILESCCC=CCCCOC(=O)CCN(CCCCN(CCC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C45H82N2O8/c1-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-31-39-53-41(49)33-37-47(43(51)55-45(6,7)8)35-29-28-34-46(42(50)54-44(3,4)5)36-32-40(48)52-38-30-26-14-12-10-2/h12,14,19-20H,9-11,13,15-18,21-39H2,1-8H3
InChIKeyIRDINUNLOQSXLE-UHFFFAOYSA-N
XLogP11.89
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.16
LogP ≤ 511.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate with MolForge

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Related Compounds

3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate
CID 138657931
3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
CID 123332109
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844
bis[(E)-tridec-5-enyl] butanedioate
CID 101280853
bis[(E)-tridec-6-enyl] butanedioate
CID 101280854
tert-butyl N,N-dipentylcarbamate
CID 65142743
decyl octadeca-9,12,15-trienoate
CID 54331899
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] tetradecanoate
CID 56935933
[(9E,12E)-octadeca-9,12-dienyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 91750337
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
1-O-decyl 4-O-[(E)-hex-3-enyl] butanedioate
CID 91697886
4-O-[(Z)-hex-3-enyl] 1-O-nonyl butanedioate
CID 91697895

Frequently Asked Questions

What is the IUPAC name of octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The IUPAC name of octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate (CID 76688056) is octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate.
What is the SMILES notation for octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The canonical SMILES for octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is CCC=CCCCOC(=O)CCN(CCCCN(CCC(=O)OCCCCCCCCC=CCCCCCCCC)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
The InChIKey is IRDINUNLOQSXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H82N2O8/c1-9-11-13-15-16-17-18-19-20-21-22-23-24-25-27-31-39-53-41(49)33-37-47(43(51)55-45(6,7)8)35-29-28-34-46(42(50)54-44(3,4)5)36-32-40(48)52-38-30-26-14-12-10-2/h12,14,19-20H,9-11,13,15-18,21-39H2,1-8H3.
What are the key properties of octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate?
octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate has a molecular weight of 779.16 g/mol, XLogP of 11.89, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate is sourced from PubChem (CID 76688056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).