4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one

C15H22O2 — CID 11042675

IUPAC4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one
SMILESCC(C)(C)C1CC=C(CC2=CCOC2=O)CC1
InChIInChI=1S/C15H22O2/c1-15(2,3)13-6-4-11(5-7-13)10-12-8-9-17-14(12)16/h4,8,13H,5-7,9-10H2,1-3H3
InChIKeyQEXSBGBEUMRVBW-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.63
Rot. Bonds2

About 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one

4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one (PubChem CID 11042675) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one.

Molecular Properties

Compound Name4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one
PubChem CID11042675
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one
SMILESCC(C)(C)C1CC=C(CC2=CCOC2=O)CC1
InChIInChI=1S/C15H22O2/c1-15(2,3)13-6-4-11(5-7-13)10-12-8-9-17-14(12)16/h4,8,13H,5-7,9-10H2,1-3H3
InChIKeyQEXSBGBEUMRVBW-UHFFFAOYSA-N
XLogP3.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one?
The IUPAC name of 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one (CID 11042675) is 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one.
What is the SMILES notation for 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one?
The canonical SMILES for 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one is CC(C)(C)C1CC=C(CC2=CCOC2=O)CC1.
What is the InChIKey of 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one?
The InChIKey is QEXSBGBEUMRVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2,3)13-6-4-11(5-7-13)10-12-8-9-17-14(12)16/h4,8,13H,5-7,9-10H2,1-3H3.
What are the key properties of 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one?
4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one has a molecular weight of 234.34 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylcyclohexen-1-yl)methyl]-2H-furan-5-one is sourced from PubChem (CID 11042675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).