(Z)-octadec-9-enoic acid;phenylmethanamine

C25H43NO2 — CID 56592825

IUPAC(Z)-octadec-9-enoic acid;phenylmethanamine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.NCc1ccccc1
InChIInChI=1S/C18H34O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-6-7-4-2-1-3-5-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H,6,8H2/b10-9-;
InChIKeyKEMHWOUMTDBATA-KVVVOXFISA-N
MW389.62 g/mol
LogP7.25
Rot. Bonds16

About (Z)-octadec-9-enoic acid;phenylmethanamine

(Z)-octadec-9-enoic acid;phenylmethanamine (PubChem CID 56592825) has the molecular formula C25H43NO2 and a molecular weight of 389.62 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;phenylmethanamine.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;phenylmethanamine
PubChem CID56592825
Molecular FormulaC25H43NO2
Molecular Weight389.62 g/mol
Exact Mass389.33
IUPAC Name(Z)-octadec-9-enoic acid;phenylmethanamine
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.NCc1ccccc1
InChIInChI=1S/C18H34O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-6-7-4-2-1-3-5-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H,6,8H2/b10-9-;
InChIKeyKEMHWOUMTDBATA-KVVVOXFISA-N
XLogP7.25
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.62
LogP ≤ 57.25
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

heptanoic acid;methane;phenylmethanamine
CID 158877001
octadec-9-enoic acid;phenylmethanol
CID 67916229
(Z)-octadec-9-en-1-amine;phenylmethanamine
CID 68964749
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoic acid;phenylmethanamine?
The IUPAC name of (Z)-octadec-9-enoic acid;phenylmethanamine (CID 56592825) is (Z)-octadec-9-enoic acid;phenylmethanamine.
What is the SMILES notation for (Z)-octadec-9-enoic acid;phenylmethanamine?
The canonical SMILES for (Z)-octadec-9-enoic acid;phenylmethanamine is CCCCCCCC/C=C\CCCCCCCC(=O)O.NCc1ccccc1.
What is the InChIKey of (Z)-octadec-9-enoic acid;phenylmethanamine?
The InChIKey is KEMHWOUMTDBATA-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C7H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-6-7-4-2-1-3-5-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H,6,8H2/b10-9-;.
What are the key properties of (Z)-octadec-9-enoic acid;phenylmethanamine?
(Z)-octadec-9-enoic acid;phenylmethanamine has a molecular weight of 389.62 g/mol, XLogP of 7.25, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;phenylmethanamine is sourced from PubChem (CID 56592825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).