6-cyclohexyl-2-methylheptane-3,4-dione

C14H24O2 — CID 158402815

IUPAC6-cyclohexyl-2-methylheptane-3,4-dione
SMILESCC(C)C(=O)C(=O)CC(C)C1CCCCC1
InChIInChI=1S/C14H24O2/c1-10(2)14(16)13(15)9-11(3)12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3
InChIKeySTKZGCPDVLLJIE-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.39
Rot. Bonds5

About 6-cyclohexyl-2-methylheptane-3,4-dione

6-cyclohexyl-2-methylheptane-3,4-dione (PubChem CID 158402815) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 6-cyclohexyl-2-methylheptane-3,4-dione.

Molecular Properties

Compound Name6-cyclohexyl-2-methylheptane-3,4-dione
PubChem CID158402815
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name6-cyclohexyl-2-methylheptane-3,4-dione
SMILESCC(C)C(=O)C(=O)CC(C)C1CCCCC1
InChIInChI=1S/C14H24O2/c1-10(2)14(16)13(15)9-11(3)12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3
InChIKeySTKZGCPDVLLJIE-UHFFFAOYSA-N
XLogP3.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-cyclohexylbutanoate
CID 3992120
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
cyclohexyl 3-cyclohexylbutanoate
CID 129263985
3-cyclohexyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119503732
1-cyclohexylethanone;1,3-dicyclohexylbutan-1-one
CID 163526339
4-cyclobutyl-1-hydroxypentan-2-one
CID 123792654
bis(methyl 3-cyclopentylbutanoate);bis(methyl 3-cyclopentyl-3-hydroxypropanoate)
CID 162293846
(2R)-2-cyclohexylpropan-1-ol
CID 10176192
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-cyclohexylbutan-1-one
CID 120658262
3-cyclohexyl-N-(3-hydroxybutyl)-N-methylbutanamide
CID 111695608
butan-2-ylcyclohexadecane
CID 123713671

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-2-methylheptane-3,4-dione?
The IUPAC name of 6-cyclohexyl-2-methylheptane-3,4-dione (CID 158402815) is 6-cyclohexyl-2-methylheptane-3,4-dione.
What is the SMILES notation for 6-cyclohexyl-2-methylheptane-3,4-dione?
The canonical SMILES for 6-cyclohexyl-2-methylheptane-3,4-dione is CC(C)C(=O)C(=O)CC(C)C1CCCCC1.
What is the InChIKey of 6-cyclohexyl-2-methylheptane-3,4-dione?
The InChIKey is STKZGCPDVLLJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-10(2)14(16)13(15)9-11(3)12-7-5-4-6-8-12/h10-12H,4-9H2,1-3H3.
What are the key properties of 6-cyclohexyl-2-methylheptane-3,4-dione?
6-cyclohexyl-2-methylheptane-3,4-dione has a molecular weight of 224.34 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-2-methylheptane-3,4-dione is sourced from PubChem (CID 158402815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).