5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane

C12H24O — CID 164925413

IUPAC5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane
SMILESCC1CCC2COCC2C1.CCC
InChIInChI=1S/C9H16O.C3H8/c1-7-2-3-8-5-10-6-9(8)4-7;1-3-2/h7-9H,2-6H2,1H3;3H2,1-2H3
InChIKeyZBQOHXQNDRBBMC-UHFFFAOYSA-N
MW184.32 g/mol
LogP3.49
Rot. Bonds

About 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane

5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane (PubChem CID 164925413) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane.

Molecular Properties

Compound Name5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane
PubChem CID164925413
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane
SMILESCC1CCC2COCC2C1.CCC
InChIInChI=1S/C9H16O.C3H8/c1-7-2-3-8-5-10-6-9(8)4-7;1-3-2/h7-9H,2-6H2,1H3;3H2,1-2H3
InChIKeyZBQOHXQNDRBBMC-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(3aS,7aR)-5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 167189775
5-(1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran-5-yl)-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 143811684
(2R,7R)-2,7-dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 91751840
3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 58839769
(7-methyl-3-oxabicyclo[3.3.1]nonan-9-yl)methanol
CID 115013757
ethane;3-oxabicyclo[3.1.0]hexane
CID 177000090
2,6-dimethyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
CID 58839644
5-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran
CID 123136118
[4-(3-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulen-7-yl)cyclohexyl]methanol
CID 134271074
(2R)-5-chloro-2-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene;propane
CID 172615198
2-methyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 22886811
2,5-dimethylcyclohexan-1-ol;propane
CID 142087287

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane?
The IUPAC name of 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane (CID 164925413) is 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane.
What is the SMILES notation for 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane?
The canonical SMILES for 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane is CC1CCC2COCC2C1.CCC.
What is the InChIKey of 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane?
The InChIKey is ZBQOHXQNDRBBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O.C3H8/c1-7-2-3-8-5-10-6-9(8)4-7;1-3-2/h7-9H,2-6H2,1H3;3H2,1-2H3.
What are the key properties of 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane?
5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane has a molecular weight of 184.32 g/mol, XLogP of 3.49, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzofuran;propane is sourced from PubChem (CID 164925413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).