ethane;4-methylcyclohexane-1,3-dione

C9H16O2 — CID 153395482

IUPACethane;4-methylcyclohexane-1,3-dione
SMILESCC.CC1CCC(=O)CC1=O
InChIInChI=1S/C7H10O2.C2H6/c1-5-2-3-6(8)4-7(5)9;1-2/h5H,2-4H2,1H3;1-2H3
InChIKeyPTQMDBRFHCBFGT-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.97
Rot. Bonds

About ethane;4-methylcyclohexane-1,3-dione

ethane;4-methylcyclohexane-1,3-dione (PubChem CID 153395482) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is ethane;4-methylcyclohexane-1,3-dione.

Molecular Properties

Compound Nameethane;4-methylcyclohexane-1,3-dione
PubChem CID153395482
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nameethane;4-methylcyclohexane-1,3-dione
SMILESCC.CC1CCC(=O)CC1=O
InChIInChI=1S/C7H10O2.C2H6/c1-5-2-3-6(8)4-7(5)9;1-2/h5H,2-4H2,1H3;1-2H3
InChIKeyPTQMDBRFHCBFGT-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.97
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

(2R)-2-methyl-5-propan-2-ylidenecyclohexan-1-one
CID 130738680
butan-2-one;ethyl prop-2-enoate;4-methylcyclohexane-1,3-dione
CID 161059696
ethane;3-methylcyclopentan-1-one
CID 142926670
2-methyl-6-[(5-methyl-2,6-dioxocyclooctyl)methyl]cyclooctane-1,5-dione
CID 59271051
3,4-dimethylcyclohexan-1-one;ethane
CID 142187716
methyl 2,4-dioxocyclohexane-1-carboxylate
CID 54185226
ethane;9-methyl-3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 176948054
3-chloro-9-methyl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 86197835
4,6-dimethylcyclooctan-1-one
CID 130038288
cyclopropanone;ethane
CID 90860291
3-methylcyclohexan-1-one;2-methylcyclopentan-1-one
CID 69228186
4-(3-methylcyclohexa-1,5-dien-1-yl)cyclohexane-1,3-dione
CID 118260590

Frequently Asked Questions

What is the IUPAC name of ethane;4-methylcyclohexane-1,3-dione?
The IUPAC name of ethane;4-methylcyclohexane-1,3-dione (CID 153395482) is ethane;4-methylcyclohexane-1,3-dione.
What is the SMILES notation for ethane;4-methylcyclohexane-1,3-dione?
The canonical SMILES for ethane;4-methylcyclohexane-1,3-dione is CC.CC1CCC(=O)CC1=O.
What is the InChIKey of ethane;4-methylcyclohexane-1,3-dione?
The InChIKey is PTQMDBRFHCBFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2.C2H6/c1-5-2-3-6(8)4-7(5)9;1-2/h5H,2-4H2,1H3;1-2H3.
What are the key properties of ethane;4-methylcyclohexane-1,3-dione?
ethane;4-methylcyclohexane-1,3-dione has a molecular weight of 156.22 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methylcyclohexane-1,3-dione is sourced from PubChem (CID 153395482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).