(2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one

C9H14O2 — CID 58388182

IUPAC(2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)/C(=C\O)C1
InChIInChI=1S/C9H14O2/c1-9(2)4-3-8(11)7(5-9)6-10/h6,10H,3-5H2,1-2H3/b7-6-
InChIKeyVWHVRYQCJCNZFJ-SREVYHEPSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds

About (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one

(2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one (PubChem CID 58388182) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one
PubChem CID58388182
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one
SMILESCC1(C)CCC(=O)/C(=C\O)C1
InChIInChI=1S/C9H14O2/c1-9(2)4-3-8(11)7(5-9)6-10/h6,10H,3-5H2,1-2H3/b7-6-
InChIKeyVWHVRYQCJCNZFJ-SREVYHEPSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one?
The IUPAC name of (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one (CID 58388182) is (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one.
What is the SMILES notation for (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one?
The canonical SMILES for (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one is CC1(C)CCC(=O)/C(=C\O)C1.
What is the InChIKey of (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one?
The InChIKey is VWHVRYQCJCNZFJ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H14O2/c1-9(2)4-3-8(11)7(5-9)6-10/h6,10H,3-5H2,1-2H3/b7-6-.
What are the key properties of (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one?
(2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one has a molecular weight of 154.21 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(hydroxymethylidene)-4,4-dimethylcyclohexan-1-one is sourced from PubChem (CID 58388182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).