4,4-dimethyl-2-methylidenecyclohexane-1,3-dione

C9H12O2 — CID 70585114

IUPAC4,4-dimethyl-2-methylidenecyclohexane-1,3-dione
SMILESC=C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C9H12O2/c1-6-7(10)4-5-9(2,3)8(6)11/h1,4-5H2,2-3H3
InChIKeyKBENUYYRPXTCQQ-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.50
Rot. Bonds

About 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione

4,4-dimethyl-2-methylidenecyclohexane-1,3-dione (PubChem CID 70585114) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione.

Molecular Properties

Compound Name4,4-dimethyl-2-methylidenecyclohexane-1,3-dione
PubChem CID70585114
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name4,4-dimethyl-2-methylidenecyclohexane-1,3-dione
SMILESC=C1C(=O)CCC(C)(C)C1=O
InChIInChI=1S/C9H12O2/c1-6-7(10)4-5-9(2,3)8(6)11/h1,4-5H2,2-3H3
InChIKeyKBENUYYRPXTCQQ-UHFFFAOYSA-N
XLogP1.50
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione?
The IUPAC name of 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione (CID 70585114) is 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione.
What is the SMILES notation for 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione?
The canonical SMILES for 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione is C=C1C(=O)CCC(C)(C)C1=O.
What is the InChIKey of 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione?
The InChIKey is KBENUYYRPXTCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6-7(10)4-5-9(2,3)8(6)11/h1,4-5H2,2-3H3.
What are the key properties of 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione?
4,4-dimethyl-2-methylidenecyclohexane-1,3-dione has a molecular weight of 152.19 g/mol, XLogP of 1.50, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-methylidenecyclohexane-1,3-dione is sourced from PubChem (CID 70585114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).