dodecan-1-amine;octadec-9-enoic acid

C30H61NO2 — CID 71446756

IUPACdodecan-1-amine;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCN
InChIInChI=1S/C18H34O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-13H2,1H3
InChIKeyYGNMKCIQDOADAV-UHFFFAOYSA-N
MW467.82 g/mol
LogP9.97
Rot. Bonds25

About dodecan-1-amine;octadec-9-enoic acid

dodecan-1-amine;octadec-9-enoic acid (PubChem CID 71446756) has the molecular formula C30H61NO2 and a molecular weight of 467.82 g/mol. Its IUPAC name is dodecan-1-amine;octadec-9-enoic acid.

Molecular Properties

Compound Namedodecan-1-amine;octadec-9-enoic acid
PubChem CID71446756
Molecular FormulaC30H61NO2
Molecular Weight467.82 g/mol
Exact Mass467.47
IUPAC Namedodecan-1-amine;octadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCN
InChIInChI=1S/C18H34O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-13H2,1H3
InChIKeyYGNMKCIQDOADAV-UHFFFAOYSA-N
XLogP9.97
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.82
LogP ≤ 59.97
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

hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(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 dodecan-1-amine;octadec-9-enoic acid?
The IUPAC name of dodecan-1-amine;octadec-9-enoic acid (CID 71446756) is dodecan-1-amine;octadec-9-enoic acid.
What is the SMILES notation for dodecan-1-amine;octadec-9-enoic acid?
The canonical SMILES for dodecan-1-amine;octadec-9-enoic acid is CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCCCCCN.
What is the InChIKey of dodecan-1-amine;octadec-9-enoic acid?
The InChIKey is YGNMKCIQDOADAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C12H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-13H2,1H3.
What are the key properties of dodecan-1-amine;octadec-9-enoic acid?
dodecan-1-amine;octadec-9-enoic acid has a molecular weight of 467.82 g/mol, XLogP of 9.97, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-1-amine;octadec-9-enoic acid is sourced from PubChem (CID 71446756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).