12-methyltridec-2-en-4-one

C14H26O — CID 123882041

IUPAC12-methyltridec-2-en-4-one
SMILESCC=CC(=O)CCCCCCCC(C)C
InChIInChI=1S/C14H26O/c1-4-10-14(15)12-9-7-5-6-8-11-13(2)3/h4,10,13H,5-9,11-12H2,1-3H3
InChIKeyVKVCBMXYWSWUJL-UHFFFAOYSA-N
MW210.36 g/mol
LogP4.52
Rot. Bonds9

About 12-methyltridec-2-en-4-one

12-methyltridec-2-en-4-one (PubChem CID 123882041) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 12-methyltridec-2-en-4-one.

Molecular Properties

Compound Name12-methyltridec-2-en-4-one
PubChem CID123882041
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name12-methyltridec-2-en-4-one
SMILESCC=CC(=O)CCCCCCCC(C)C
InChIInChI=1S/C14H26O/c1-4-10-14(15)12-9-7-5-6-8-11-13(2)3/h4,10,13H,5-9,11-12H2,1-3H3
InChIKeyVKVCBMXYWSWUJL-UHFFFAOYSA-N
XLogP4.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
11-methyl-N-oxidododecanamide
CID 71301385
CID 57354386
CID 57354386
7-methyl-N-oxidooctanamide
CID 56842822
N,7-dimethyloctanamide;molecular hydrogen
CID 164603110
N-(7-methyloctyl)but-2-enamide
CID 112727082
18-methylnonadecan-2-one
CID 90921447
2,16-dimethylheptadecan-6-one
CID 158111781
16-methylheptadecanoic acid
CID 87200881
8-methylnonan-2-one
CID 528744

Frequently Asked Questions

What is the IUPAC name of 12-methyltridec-2-en-4-one?
The IUPAC name of 12-methyltridec-2-en-4-one (CID 123882041) is 12-methyltridec-2-en-4-one.
What is the SMILES notation for 12-methyltridec-2-en-4-one?
The canonical SMILES for 12-methyltridec-2-en-4-one is CC=CC(=O)CCCCCCCC(C)C.
What is the InChIKey of 12-methyltridec-2-en-4-one?
The InChIKey is VKVCBMXYWSWUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O/c1-4-10-14(15)12-9-7-5-6-8-11-13(2)3/h4,10,13H,5-9,11-12H2,1-3H3.
What are the key properties of 12-methyltridec-2-en-4-one?
12-methyltridec-2-en-4-one has a molecular weight of 210.36 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridec-2-en-4-one is sourced from PubChem (CID 123882041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).