non-3-en-2-one;octadec-9-enoic acid

C27H50O3 — CID 162178060

IUPACnon-3-en-2-one;octadec-9-enoic acid
SMILESCCCCCC=CC(C)=O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C9H16O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-5-6-7-8-9(2)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);7-8H,3-6H2,1-2H3
InChIKeyZOQQQYFQTHBSLW-UHFFFAOYSA-N
MW422.69 g/mol
LogP8.82
Rot. Bonds20

About non-3-en-2-one;octadec-9-enoic acid

non-3-en-2-one;octadec-9-enoic acid (PubChem CID 162178060) has the molecular formula C27H50O3 and a molecular weight of 422.69 g/mol. Its IUPAC name is non-3-en-2-one;octadec-9-enoic acid.

Molecular Properties

Compound Namenon-3-en-2-one;octadec-9-enoic acid
PubChem CID162178060
Molecular FormulaC27H50O3
Molecular Weight422.69 g/mol
Exact Mass422.38
IUPAC Namenon-3-en-2-one;octadec-9-enoic acid
SMILESCCCCCC=CC(C)=O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C9H16O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-5-6-7-8-9(2)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);7-8H,3-6H2,1-2H3
InChIKeyZOQQQYFQTHBSLW-UHFFFAOYSA-N
XLogP8.82
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

hexadecanoic acid;non-3-en-2-one
CID 161074659
(E)-hexadec-8-enoic acid
CID 6430788
triacont-6-enoic acid
CID 169276816
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352

Frequently Asked Questions

What is the IUPAC name of non-3-en-2-one;octadec-9-enoic acid?
The IUPAC name of non-3-en-2-one;octadec-9-enoic acid (CID 162178060) is non-3-en-2-one;octadec-9-enoic acid.
What is the SMILES notation for non-3-en-2-one;octadec-9-enoic acid?
The canonical SMILES for non-3-en-2-one;octadec-9-enoic acid is CCCCCC=CC(C)=O.CCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of non-3-en-2-one;octadec-9-enoic acid?
The InChIKey is ZOQQQYFQTHBSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C9H16O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3-4-5-6-7-8-9(2)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);7-8H,3-6H2,1-2H3.
What are the key properties of non-3-en-2-one;octadec-9-enoic acid?
non-3-en-2-one;octadec-9-enoic acid has a molecular weight of 422.69 g/mol, XLogP of 8.82, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for non-3-en-2-one;octadec-9-enoic acid is sourced from PubChem (CID 162178060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).