(2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one

C13H20O2 — CID 10703590

IUPAC(2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one
SMILESCC1CCCC/C1=C1\OC(C)(C)CC1=O
InChIInChI=1S/C13H20O2/c1-9-6-4-5-7-10(9)12-11(14)8-13(2,3)15-12/h9H,4-8H2,1-3H3/b12-10+
InChIKeyPNDWKRICZXSHOP-ZRDIBKRKSA-N
MW208.30 g/mol
LogP3.22
Rot. Bonds

About (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one

(2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one (PubChem CID 10703590) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one.

Molecular Properties

Compound Name(2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one
PubChem CID10703590
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name(2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one
SMILESCC1CCCC/C1=C1\OC(C)(C)CC1=O
InChIInChI=1S/C13H20O2/c1-9-6-4-5-7-10(9)12-11(14)8-13(2,3)15-12/h9H,4-8H2,1-3H3/b12-10+
InChIKeyPNDWKRICZXSHOP-ZRDIBKRKSA-N
XLogP3.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one?
The IUPAC name of (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one (CID 10703590) is (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one.
What is the SMILES notation for (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one?
The canonical SMILES for (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one is CC1CCCC/C1=C1\OC(C)(C)CC1=O.
What is the InChIKey of (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one?
The InChIKey is PNDWKRICZXSHOP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H20O2/c1-9-6-4-5-7-10(9)12-11(14)8-13(2,3)15-12/h9H,4-8H2,1-3H3/b12-10+.
What are the key properties of (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one?
(2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one has a molecular weight of 208.30 g/mol, XLogP of 3.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-dimethyl-2-(2-methylcyclohexylidene)oxolan-3-one is sourced from PubChem (CID 10703590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).