(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one

C11H18O2 — CID 70548170

IUPAC(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)/C(=C\O)C1
InChIInChI=1S/C11H18O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h7,9,12H,4-6H2,1-3H3/b8-7-
InChIKeyDHQHUIAZXSDYLP-FPLPWBNLSA-N
MW182.26 g/mol
LogP2.84
Rot. Bonds

About (2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one

(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one (PubChem CID 70548170) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one
PubChem CID70548170
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)/C(=C\O)C1
InChIInChI=1S/C11H18O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h7,9,12H,4-6H2,1-3H3/b8-7-
InChIKeyDHQHUIAZXSDYLP-FPLPWBNLSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.84
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)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one?
The IUPAC name of (2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one (CID 70548170) is (2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one.
What is the SMILES notation for (2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one?
The canonical SMILES for (2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one is CC(C)(C)C1CCC(=O)/C(=C\O)C1.
What is the InChIKey of (2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one?
The InChIKey is DHQHUIAZXSDYLP-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H18O2/c1-11(2,3)9-4-5-10(13)8(6-9)7-12/h7,9,12H,4-6H2,1-3H3/b8-7-.
What are the key properties of (2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one?
(2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-tert-butyl-2-(hydroxymethylidene)cyclohexan-1-one is sourced from PubChem (CID 70548170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).