8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan

C12H18O — CID 86051031

IUPAC8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
SMILESCC(C)C1=C2COCC2C=CCC1
InChIInChI=1S/C12H18O/c1-9(2)11-6-4-3-5-10-7-13-8-12(10)11/h3,5,9-10H,4,6-8H2,1-2H3
InChIKeyOZUPHLIBSPETCL-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.94
Rot. Bonds1

About 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan

8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan (PubChem CID 86051031) has the molecular formula C12H18O and a molecular weight of 178.28 g/mol. Its IUPAC name is 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan.

Molecular Properties

Compound Name8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
PubChem CID86051031
Molecular FormulaC12H18O
Molecular Weight178.28 g/mol
Exact Mass178.14
IUPAC Name8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
SMILESCC(C)C1=C2COCC2C=CCC1
InChIInChI=1S/C12H18O/c1-9(2)11-6-4-3-5-10-7-13-8-12(10)11/h3,5,9-10H,4,6-8H2,1-2H3
InChIKeyOZUPHLIBSPETCL-UHFFFAOYSA-N
XLogP2.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-Methoxy-3,6-dimethyl-2,7-octadiene
CID 13332107
1-Ethoxy-2,6-dimethyl-2,7-octadiene
CID 53699554
8-Methoxy-3,6-dimethylocta-1,6-diene
CID 71362032
1-Ethoxy-3,6-dimethyl-2,7-octadiene
CID 87448288
1-Butoxy-3,6-dimethyl-2,7-octadiene
CID 87449611
1-(3-Methylbutoxy)-2,7-dimethylocta-2,7-diene
CID 90962713
1-Butoxy-2,6-dimethyl-2,7-octadiene
CID 91083555
3,6-Dimethyl-1-propoxy-2,7-octadiene
CID 91496108
4,8-dimethyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 10607117
3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11116125
8-methyl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan
CID 11768749
(3aS,6R)-7-ethyl-6-methyl-1,3,3a,6-tetrahydro-2-benzofuran
CID 100935807

Frequently Asked Questions

What is the IUPAC name of 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The IUPAC name of 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan (CID 86051031) is 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan.
What is the SMILES notation for 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The canonical SMILES for 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan is CC(C)C1=C2COCC2C=CCC1.
What is the InChIKey of 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
The InChIKey is OZUPHLIBSPETCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-9(2)11-6-4-3-5-10-7-13-8-12(10)11/h3,5,9-10H,4,6-8H2,1-2H3.
What are the key properties of 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan?
8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan has a molecular weight of 178.28 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-propan-2-yl-3,3a,6,7-tetrahydro-1H-cyclohepta[c]furan is sourced from PubChem (CID 86051031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).