3-decyl-2-methylcyclohepta-2,4,6-trien-1-one

C18H28O — CID 159745540

IUPAC3-decyl-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCc1ccccc(=O)c1C
InChIInChI=1S/C18H28O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18(19)16(17)2/h11-12,14-15H,3-10,13H2,1-2H3
InChIKeyFCKLJSKUFBUERF-UHFFFAOYSA-N
MW260.42 g/mol
LogP5.04
Rot. Bonds9

About 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one

3-decyl-2-methylcyclohepta-2,4,6-trien-1-one (PubChem CID 159745540) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name3-decyl-2-methylcyclohepta-2,4,6-trien-1-one
PubChem CID159745540
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name3-decyl-2-methylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCCCc1ccccc(=O)c1C
InChIInChI=1S/C18H28O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18(19)16(17)2/h11-12,14-15H,3-10,13H2,1-2H3
InChIKeyFCKLJSKUFBUERF-UHFFFAOYSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-octylcyclohepta-2,4,6-trien-1-one
CID 159745539
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1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
1-ethyl-2-henicosylbenzene
CID 141174443
1,2-dihexylbenzene;hydrate
CID 172833093
2,3-dimethyl-1,4-dipentylbenzene
CID 54478491
carbonic acid;1,2-dihexylbenzene
CID 174444225
carbonic acid;1,2-dioctylbenzene
CID 174715227
azane;1-decyl-2,3-dimethylbenzene;hydrate
CID 174675361

Frequently Asked Questions

What is the IUPAC name of 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one (CID 159745540) is 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one is CCCCCCCCCCc1ccccc(=O)c1C.
What is the InChIKey of 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one?
The InChIKey is FCKLJSKUFBUERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O/c1-3-4-5-6-7-8-9-10-13-17-14-11-12-15-18(19)16(17)2/h11-12,14-15H,3-10,13H2,1-2H3.
What are the key properties of 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one?
3-decyl-2-methylcyclohepta-2,4,6-trien-1-one has a molecular weight of 260.42 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-2-methylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 159745540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).