2-methyl-3-octylcyclohepta-2,4,6-trien-1-one

C16H24O — CID 159745539

IUPAC2-methyl-3-octylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCc1ccccc(=O)c1C
InChIInChI=1S/C16H24O/c1-3-4-5-6-7-8-11-15-12-9-10-13-16(17)14(15)2/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyROMUHYHFSFIISL-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.26
Rot. Bonds7

About 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one

2-methyl-3-octylcyclohepta-2,4,6-trien-1-one (PubChem CID 159745539) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-methyl-3-octylcyclohepta-2,4,6-trien-1-one
PubChem CID159745539
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name2-methyl-3-octylcyclohepta-2,4,6-trien-1-one
SMILESCCCCCCCCc1ccccc(=O)c1C
InChIInChI=1S/C16H24O/c1-3-4-5-6-7-8-11-15-12-9-10-13-16(17)14(15)2/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyROMUHYHFSFIISL-UHFFFAOYSA-N
XLogP4.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.26
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

3-decyl-2-methylcyclohepta-2,4,6-trien-1-one
CID 159745540
1-nonyl-2-pentylbenzene
CID 54050070
1-dodecyl-2-hexylbenzene
CID 19371073
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 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one (CID 159745539) is 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one is CCCCCCCCc1ccccc(=O)c1C.
What is the InChIKey of 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ROMUHYHFSFIISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-3-4-5-6-7-8-11-15-12-9-10-13-16(17)14(15)2/h9-10,12-13H,3-8,11H2,1-2H3.
What are the key properties of 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one?
2-methyl-3-octylcyclohepta-2,4,6-trien-1-one has a molecular weight of 232.37 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-octylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 159745539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).