7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid

C32H59NO4 — CID 159040090

IUPAC7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(CCCCN1CCCCCC1)CC(=O)O
InChIInChI=1S/C32H59NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-28-37-32(36)30(29-31(34)35)24-19-22-27-33-25-20-16-17-21-26-33/h9-10,30H,2-8,11-29H2,1H3,(H,34,35)/b10-9-
InChIKeyQDCVYAOKXOENTJ-KTKRTIGZSA-N
MW521.83 g/mol
LogP8.70
Rot. Bonds24

About 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid

7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid (PubChem CID 159040090) has the molecular formula C32H59NO4 and a molecular weight of 521.83 g/mol. Its IUPAC name is 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid.

Molecular Properties

Compound Name7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid
PubChem CID159040090
Molecular FormulaC32H59NO4
Molecular Weight521.83 g/mol
Exact Mass521.44
IUPAC Name7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOC(=O)C(CCCCN1CCCCCC1)CC(=O)O
InChIInChI=1S/C32H59NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-28-37-32(36)30(29-31(34)35)24-19-22-27-33-25-20-16-17-21-26-33/h9-10,30H,2-8,11-29H2,1H3,(H,34,35)/b10-9-
InChIKeyQDCVYAOKXOENTJ-KTKRTIGZSA-N
XLogP8.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.83
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
ditridecyl 2-[(E)-icos-4-enyl]butanedioate
CID 101276983
6-[4-[6-(2-hexyldecanoyloxy)hexyl]piperazin-1-yl]hexyl 2-hexyldecanoate
CID 175667480
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
2-dodec-6-enylbutanedioic acid
CID 174779156
2-[(E)-dodec-5-enyl]butanedioic acid
CID 101277904

Frequently Asked Questions

What is the IUPAC name of 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid?
The IUPAC name of 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid (CID 159040090) is 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid.
What is the SMILES notation for 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid?
The canonical SMILES for 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid is CCCCCCCC/C=C\CCCCCCCCOC(=O)C(CCCCN1CCCCCC1)CC(=O)O.
What is the InChIKey of 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid?
The InChIKey is QDCVYAOKXOENTJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C32H59NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-23-28-37-32(36)30(29-31(34)35)24-19-22-27-33-25-20-16-17-21-26-33/h9-10,30H,2-8,11-29H2,1H3,(H,34,35)/b10-9-.
What are the key properties of 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid?
7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid has a molecular weight of 521.83 g/mol, XLogP of 8.70, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(azepan-1-yl)-3-[(Z)-octadec-9-enoxy]carbonylheptanoic acid is sourced from PubChem (CID 159040090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).