2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one

C16H26O2 — CID 10490928

IUPAC2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one
SMILESCC1(C)CC(=O)C(=C2CCC(C(C)(C)C)CC2)O1
InChIInChI=1S/C16H26O2/c1-15(2,3)12-8-6-11(7-9-12)14-13(17)10-16(4,5)18-14/h12H,6-10H2,1-5H3/b14-11-
InChIKeyRMDFERZKVOTGCP-KAMYIIQDSA-N
MW250.38 g/mol
LogP4.24
Rot. Bonds

About 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one

2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one (PubChem CID 10490928) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one
PubChem CID10490928
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one
SMILESCC1(C)CC(=O)C(=C2CCC(C(C)(C)C)CC2)O1
InChIInChI=1S/C16H26O2/c1-15(2,3)12-8-6-11(7-9-12)14-13(17)10-16(4,5)18-14/h12H,6-10H2,1-5H3/b14-11-
InChIKeyRMDFERZKVOTGCP-KAMYIIQDSA-N
XLogP4.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.24
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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Related Compounds

4-tert-butylcyclohexan-1-one
CID 7392
(5S)-5-tert-butyloxepan-2-one
CID 13139227
(4-tert-butylcyclohexylidene)methanone
CID 134893042
5-tert-butyl-2-methylcycloheptan-1-one
CID 73120802
4-tert-butyl-3,3-dimethylcyclohexan-1-one
CID 168743359
7-tert-butyl-1-azaspiro[3.5]nonan-2-one
CID 64663866
5-tert-butyl-2-methylidenecyclohexan-1-one;ethene
CID 170948504
(3S)-3-tert-butyl-2,2-dimethylcyclopentan-1-one
CID 70539958
2,2,5,6-tetramethyl-3H-1-benzofuran-4,7-dione
CID 10954716
5-tert-butyl-2,3,4,5,6,7-hexahydro-1H-inden-1-ol
CID 130128613
5-tert-butyl-5-hydroxyoxolane-2,3-dione
CID 546373
7-[(2,4-dichlorocyclohexyl)methoxy]-2,2,8-trimethyl-5,6-dihydro-3H-chromen-4-one
CID 24870134

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one?
The IUPAC name of 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one (CID 10490928) is 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one.
What is the SMILES notation for 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one?
The canonical SMILES for 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one is CC1(C)CC(=O)C(=C2CCC(C(C)(C)C)CC2)O1.
What is the InChIKey of 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one?
The InChIKey is RMDFERZKVOTGCP-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H26O2/c1-15(2,3)12-8-6-11(7-9-12)14-13(17)10-16(4,5)18-14/h12H,6-10H2,1-5H3/b14-11-.
What are the key properties of 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one?
2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one has a molecular weight of 250.38 g/mol, XLogP of 4.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexylidene)-5,5-dimethyloxolan-3-one is sourced from PubChem (CID 10490928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).