3-(1-methylcyclohexyl)pentane-2,4-dione

C12H20O2 — CID 21339007

IUPAC3-(1-methylcyclohexyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C1(C)CCCCC1
InChIInChI=1S/C12H20O2/c1-9(13)11(10(2)14)12(3)7-5-4-6-8-12/h11H,4-8H2,1-3H3
InChIKeyRGFNDBXWYZQCSQ-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.75
Rot. Bonds3

About 3-(1-methylcyclohexyl)pentane-2,4-dione

3-(1-methylcyclohexyl)pentane-2,4-dione (PubChem CID 21339007) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 3-(1-methylcyclohexyl)pentane-2,4-dione.

Molecular Properties

Compound Name3-(1-methylcyclohexyl)pentane-2,4-dione
PubChem CID21339007
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name3-(1-methylcyclohexyl)pentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C1(C)CCCCC1
InChIInChI=1S/C12H20O2/c1-9(13)11(10(2)14)12(3)7-5-4-6-8-12/h11H,4-8H2,1-3H3
InChIKeyRGFNDBXWYZQCSQ-UHFFFAOYSA-N
XLogP2.75
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.75
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

2-(1-methylcyclohexyl)propanedioic acid
CID 12673903
1-(1-methylcyclohexyl)-1-(prop-1-en-2-ylamino)propan-2-one
CID 143353919
1-(1-methylcyclohexyl)ethyl acetate
CID 140967924
ethyl 3-amino-2-(1-methylcyclohexyl)-3-oxopropanoate
CID 18694888
methyl 2-amino-2-(1-methylcycloheptyl)acetate
CID 130949608
1-methyl-3-[1-(1-methylcycloheptyl)-2-oxoethyl]urea
CID 143354245
2-cyano-2-(1-methylcyclohexyl)acetic acid
CID 12673904
(2S)-2-(methylamino)-2-(1-methylcyclohexyl)acetic acid;hydrochloride
CID 69433180
2-chloro-N,N-dimethyl-2-(1-methylcycloheptyl)acetamide
CID 131166043
2-(methylamino)-2-(1-methylcyclopentyl)acetic acid
CID 130965432
2,5-dihydroperoxy-3,4-dimethyl-5-(1-methylcyclohexyl)pentanoic acid
CID 21133604
(1-hydroxycyclooctyl) acetate
CID 91039609

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylcyclohexyl)pentane-2,4-dione?
The IUPAC name of 3-(1-methylcyclohexyl)pentane-2,4-dione (CID 21339007) is 3-(1-methylcyclohexyl)pentane-2,4-dione.
What is the SMILES notation for 3-(1-methylcyclohexyl)pentane-2,4-dione?
The canonical SMILES for 3-(1-methylcyclohexyl)pentane-2,4-dione is CC(=O)C(C(C)=O)C1(C)CCCCC1.
What is the InChIKey of 3-(1-methylcyclohexyl)pentane-2,4-dione?
The InChIKey is RGFNDBXWYZQCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-9(13)11(10(2)14)12(3)7-5-4-6-8-12/h11H,4-8H2,1-3H3.
What are the key properties of 3-(1-methylcyclohexyl)pentane-2,4-dione?
3-(1-methylcyclohexyl)pentane-2,4-dione has a molecular weight of 196.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylcyclohexyl)pentane-2,4-dione is sourced from PubChem (CID 21339007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).