hexadecanoic acid;non-3-en-2-one

C25H48O3 — CID 161074659

IUPAChexadecanoic acid;non-3-en-2-one
SMILESCCCCCC=CC(C)=O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C9H16O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-4-5-6-7-8-9(2)10/h2-15H2,1H3,(H,17,18);7-8H,3-6H2,1-2H3
InChIKeyUFCLLCPCVGTBJY-UHFFFAOYSA-N
MW396.66 g/mol
LogP8.26
Rot. Bonds19

About hexadecanoic acid;non-3-en-2-one

hexadecanoic acid;non-3-en-2-one (PubChem CID 161074659) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is hexadecanoic acid;non-3-en-2-one.

Molecular Properties

Compound Namehexadecanoic acid;non-3-en-2-one
PubChem CID161074659
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Namehexadecanoic acid;non-3-en-2-one
SMILESCCCCCC=CC(C)=O.CCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C16H32O2.C9H16O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-4-5-6-7-8-9(2)10/h2-15H2,1H3,(H,17,18);7-8H,3-6H2,1-2H3
InChIKeyUFCLLCPCVGTBJY-UHFFFAOYSA-N
XLogP8.26
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 58.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

non-3-en-2-one;octadec-9-enoic acid
CID 162178060
dec-2-enal;octanoic acid;oct-3-en-2-one
CID 161435460
(7Z,9E)-octadeca-7,9-dienoic acid
CID 10214758
(9E,11Z)-henicosa-9,11-dienoic acid
CID 102012523
(10E,12E)-octadeca-10,12-dienoic acid
CID 5282801
heptacosa-12,14-dienoic acid
CID 172824582
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696
docos-13-enoic acid
CID 173024393
nonacos-6-enoic acid
CID 169277319
octadecanoic acid;bis((Z)-octadec-9-enoic acid)
CID 88752533
triacont-6-enoic acid
CID 169276816

Frequently Asked Questions

What is the IUPAC name of hexadecanoic acid;non-3-en-2-one?
The IUPAC name of hexadecanoic acid;non-3-en-2-one (CID 161074659) is hexadecanoic acid;non-3-en-2-one.
What is the SMILES notation for hexadecanoic acid;non-3-en-2-one?
The canonical SMILES for hexadecanoic acid;non-3-en-2-one is CCCCCC=CC(C)=O.CCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of hexadecanoic acid;non-3-en-2-one?
The InChIKey is UFCLLCPCVGTBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C9H16O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-3-4-5-6-7-8-9(2)10/h2-15H2,1H3,(H,17,18);7-8H,3-6H2,1-2H3.
What are the key properties of hexadecanoic acid;non-3-en-2-one?
hexadecanoic acid;non-3-en-2-one has a molecular weight of 396.66 g/mol, XLogP of 8.26, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecanoic acid;non-3-en-2-one is sourced from PubChem (CID 161074659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).