7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

C12H18O2 — CID 91149441

IUPAC7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)C1C=CC(C)C2C(=O)OCC12
InChIInChI=1S/C12H18O2/c1-7(2)9-5-4-8(3)11-10(9)6-14-12(11)13/h4-5,7-11H,6H2,1-3H3
InChIKeyXSHCGUCVCRLJQC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.25
Rot. Bonds1

About 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one

7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (PubChem CID 91149441) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
PubChem CID91149441
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
SMILESCC(C)C1C=CC(C)C2C(=O)OCC12
InChIInChI=1S/C12H18O2/c1-7(2)9-5-4-8(3)11-10(9)6-14-12(11)13/h4-5,7-11H,6H2,1-3H3
InChIKeyXSHCGUCVCRLJQC-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one with MolForge

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Launch Full Analysis

Related Compounds

Cnidilide
CID 160710
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-4-methyl-
CID 95332
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-
CID 98496
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-(4-methyl-3-penten-1-yl)-
CID 122486
2-Cyclopentene-1-acetic acid, 2-ethylbutyl ester
CID 21149847
1,3-Isobenzofurandione, 3a,4,7,7a-tetrahydro-5-methyl-4-(3-methyl-2-buten-1-yl)-
CID 85572
(3aS,7aR)-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one
CID 10953585
cis-8-Oxabicyclo[4.3.0]non-3-en-9-one
CID 11768642
3-Cyclohexene-1-carboxylic acid, 2-ethylhexyl ester
CID 112639
2-Cyclopentene-1-acetic acid, alpha-2-propen-1-yl-, ethyl ester
CID 21149607
3,4-Dimethyl-6-(2-methyl-1-propenyl)-4-cyclohexene-1,2-dicarboxylic anhydride
CID 4075215
Tetrahydro-4-methylphthalic anhydride
CID 12726604

Frequently Asked Questions

What is the IUPAC name of 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The IUPAC name of 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one (CID 91149441) is 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The canonical SMILES for 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is CC(C)C1C=CC(C)C2C(=O)OCC12.
What is the InChIKey of 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
The InChIKey is XSHCGUCVCRLJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(2)9-5-4-8(3)11-10(9)6-14-12(11)13/h4-5,7-11H,6H2,1-3H3.
What are the key properties of 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one?
7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4-propan-2-yl-3a,4,7,7a-tetrahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 91149441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).