hexadecanoic acid;octadec-9-en-1-amine

C34H69NO2 — CID 74935183

IUPAChexadecanoic acid;octadec-9-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCCN.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H37N.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-19H2,1H3;2-15H2,1H3,(H,17,18)
InChIKeyFWSDXEJESHCMOJ-UHFFFAOYSA-N
MW523.93 g/mol
LogP11.53
Rot. Bonds29

About hexadecanoic acid;octadec-9-en-1-amine

hexadecanoic acid;octadec-9-en-1-amine (PubChem CID 74935183) has the molecular formula C34H69NO2 and a molecular weight of 523.93 g/mol. Its IUPAC name is hexadecanoic acid;octadec-9-en-1-amine.

Molecular Properties

Compound Namehexadecanoic acid;octadec-9-en-1-amine
PubChem CID74935183
Molecular FormulaC34H69NO2
Molecular Weight523.93 g/mol
Exact Mass523.53
IUPAC Namehexadecanoic acid;octadec-9-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCCN.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H37N.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-19H2,1H3;2-15H2,1H3,(H,17,18)
InChIKeyFWSDXEJESHCMOJ-UHFFFAOYSA-N
XLogP11.53
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.93
LogP ≤ 511.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

dodecan-1-amine;octadec-9-enoic acid
CID 71446756
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
tris(2-aminoethanol);(Z)-octadec-9-enoic acid
CID 158956613
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
(E)-hexadec-8-enoic acid
CID 6430788

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;octadec-9-en-1-amine?
The IUPAC name of hexadecanoic acid;octadec-9-en-1-amine (CID 74935183) is hexadecanoic acid;octadec-9-en-1-amine.
What is the SMILES notation for hexadecanoic acid;octadec-9-en-1-amine?
The canonical SMILES for hexadecanoic acid;octadec-9-en-1-amine is CCCCCCCCC=CCCCCCCCCN.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;octadec-9-en-1-amine?
The InChIKey is FWSDXEJESHCMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h9-10H,2-8,11-19H2,1H3;2-15H2,1H3,(H,17,18).
What are the key properties of hexadecanoic acid;octadec-9-en-1-amine?
hexadecanoic acid;octadec-9-en-1-amine has a molecular weight of 523.93 g/mol, XLogP of 11.53, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;octadec-9-en-1-amine is sourced from PubChem (CID 74935183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).