2,3-dimethyl-2-octylcyclohexan-1-one

C16H30O — CID 66609524

IUPAC2,3-dimethyl-2-octylcyclohexan-1-one
SMILESCCCCCCCCC1(C)C(=O)CCCC1C
InChIInChI=1S/C16H30O/c1-4-5-6-7-8-9-13-16(3)14(2)11-10-12-15(16)17/h14H,4-13H2,1-3H3
InChIKeyFBUFQBJEKYKBQJ-UHFFFAOYSA-N
MW238.41 g/mol
LogP5.13
Rot. Bonds7

About 2,3-dimethyl-2-octylcyclohexan-1-one

2,3-dimethyl-2-octylcyclohexan-1-one (PubChem CID 66609524) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 2,3-dimethyl-2-octylcyclohexan-1-one.

Molecular Properties

Compound Name2,3-dimethyl-2-octylcyclohexan-1-one
PubChem CID66609524
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name2,3-dimethyl-2-octylcyclohexan-1-one
SMILESCCCCCCCCC1(C)C(=O)CCCC1C
InChIInChI=1S/C16H30O/c1-4-5-6-7-8-9-13-16(3)14(2)11-10-12-15(16)17/h14H,4-13H2,1-3H3
InChIKeyFBUFQBJEKYKBQJ-UHFFFAOYSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-2-octylcyclohexan-1-one?
The IUPAC name of 2,3-dimethyl-2-octylcyclohexan-1-one (CID 66609524) is 2,3-dimethyl-2-octylcyclohexan-1-one.
What is the SMILES notation for 2,3-dimethyl-2-octylcyclohexan-1-one?
The canonical SMILES for 2,3-dimethyl-2-octylcyclohexan-1-one is CCCCCCCCC1(C)C(=O)CCCC1C.
What is the InChIKey of 2,3-dimethyl-2-octylcyclohexan-1-one?
The InChIKey is FBUFQBJEKYKBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-4-5-6-7-8-9-13-16(3)14(2)11-10-12-15(16)17/h14H,4-13H2,1-3H3.
What are the key properties of 2,3-dimethyl-2-octylcyclohexan-1-one?
2,3-dimethyl-2-octylcyclohexan-1-one has a molecular weight of 238.41 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-octylcyclohexan-1-one is sourced from PubChem (CID 66609524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).