18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid

C36H67NO4 — CID 91102126

IUPAC18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C36H67NO4/c38-35(39)31-27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-33-37-34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-36(40)41/h1-4,37H,5-34H2,(H,38,39)(H,40,41)
InChIKeyGSVJEADTCMPJNP-UHFFFAOYSA-N
MW577.94 g/mol
LogP10.78
Rot. Bonds34

About 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid

18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid (PubChem CID 91102126) has the molecular formula C36H67NO4 and a molecular weight of 577.94 g/mol. Its IUPAC name is 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid.

Molecular Properties

Compound Name18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid
PubChem CID91102126
Molecular FormulaC36H67NO4
Molecular Weight577.94 g/mol
Exact Mass577.51
IUPAC Name18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid
SMILESO=C(O)CCCCCCCC=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C36H67NO4/c38-35(39)31-27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-33-37-34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-36(40)41/h1-4,37H,5-34H2,(H,38,39)(H,40,41)
InChIKeyGSVJEADTCMPJNP-UHFFFAOYSA-N
XLogP10.78
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.94
LogP ≤ 510.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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CID 168006456
CID 168006456
CID 6441611
CID 6441611
CID 6441885
CID 6441885
CID 6441406
CID 6441406
CID 6441596
CID 6441596
CID 6455972
CID 6455972
CID 44235171
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CID 44235175
CID 44235175

Frequently Asked Questions

What is the IUPAC name of 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid?
The IUPAC name of 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid (CID 91102126) is 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid.
What is the SMILES notation for 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid?
The canonical SMILES for 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid is O=C(O)CCCCCCCC=CCCCCCCCCNCCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid?
The InChIKey is GSVJEADTCMPJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67NO4/c38-35(39)31-27-23-19-15-11-7-3-1-5-9-13-17-21-25-29-33-37-34-30-26-22-18-14-10-6-2-4-8-12-16-20-24-28-32-36(40)41/h1-4,37H,5-34H2,(H,38,39)(H,40,41).
What are the key properties of 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid?
18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid has a molecular weight of 577.94 g/mol, XLogP of 10.78, 34 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(17-carboxyheptadec-9-enylamino)octadec-9-enoic acid is sourced from PubChem (CID 91102126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).