1-cyclohexyl-5,5-dimethylhexane-2,4-dione

C14H24O2 — CID 14227231

IUPAC1-cyclohexyl-5,5-dimethylhexane-2,4-dione
SMILESCC(C)(C)C(=O)CC(=O)CC1CCCCC1
InChIInChI=1S/C14H24O2/c1-14(2,3)13(16)10-12(15)9-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyBGXHOUMVAKLCIV-UHFFFAOYSA-N
MW224.34 g/mol
LogP3.53
Rot. Bonds4

About 1-cyclohexyl-5,5-dimethylhexane-2,4-dione

1-cyclohexyl-5,5-dimethylhexane-2,4-dione (PubChem CID 14227231) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 1-cyclohexyl-5,5-dimethylhexane-2,4-dione.

Molecular Properties

Compound Name1-cyclohexyl-5,5-dimethylhexane-2,4-dione
PubChem CID14227231
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name1-cyclohexyl-5,5-dimethylhexane-2,4-dione
SMILESCC(C)(C)C(=O)CC(=O)CC1CCCCC1
InChIInChI=1S/C14H24O2/c1-14(2,3)13(16)10-12(15)9-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3
InChIKeyBGXHOUMVAKLCIV-UHFFFAOYSA-N
XLogP3.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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methyl 6-cyclopentyl-3,3-dimethyl-5-oxohexanoate
CID 58176007
1-(cyclohexylmethoxy)-3,3-dimethylbutan-2-one
CID 62383747
1-cyclopentyl-3-(ethylamino)-3-methylbutan-2-one
CID 116566140
1-cyclohexadecylpropan-2-one
CID 175123721
4-cyclohexyl-1-(oxan-4-yl)butan-2-one
CID 114969110
chloromethyl 4-cyclohexyl-3-oxobutanoate
CID 142768938
1-cyclohexyl-3-methylsulfonylpropan-2-one
CID 115601525
3-cyclohexyl-2-oxopropanoic acid
CID 160850076
3,3-dimethyl-1-[4-(2-oxopropyl)cyclohexyl]butan-2-one
CID 21340947
1-cyclopentyl-3-(cyclopropylmethylamino)propan-2-one
CID 116557677

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-5,5-dimethylhexane-2,4-dione?
The IUPAC name of 1-cyclohexyl-5,5-dimethylhexane-2,4-dione (CID 14227231) is 1-cyclohexyl-5,5-dimethylhexane-2,4-dione.
What is the SMILES notation for 1-cyclohexyl-5,5-dimethylhexane-2,4-dione?
The canonical SMILES for 1-cyclohexyl-5,5-dimethylhexane-2,4-dione is CC(C)(C)C(=O)CC(=O)CC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-5,5-dimethylhexane-2,4-dione?
The InChIKey is BGXHOUMVAKLCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-14(2,3)13(16)10-12(15)9-11-7-5-4-6-8-11/h11H,4-10H2,1-3H3.
What are the key properties of 1-cyclohexyl-5,5-dimethylhexane-2,4-dione?
1-cyclohexyl-5,5-dimethylhexane-2,4-dione has a molecular weight of 224.34 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-5,5-dimethylhexane-2,4-dione is sourced from PubChem (CID 14227231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).