3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid

C15H20O3 — CID 163033032

IUPAC3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
SMILESCc1coc2c1CC1(C)C(CCCC1C(=O)O)C2
InChIInChI=1S/C15H20O3/c1-9-8-18-13-6-10-4-3-5-12(14(16)17)15(10,2)7-11(9)13/h8,10,12H,3-7H2,1-2H3,(H,16,17)
InChIKeyVCWWNXMTMQUZKV-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.19
Rot. Bonds1

About 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid

3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid (PubChem CID 163033032) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
PubChem CID163033032
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid
SMILESCc1coc2c1CC1(C)C(CCCC1C(=O)O)C2
InChIInChI=1S/C15H20O3/c1-9-8-18-13-6-10-4-3-5-12(14(16)17)15(10,2)7-11(9)13/h8,10,12H,3-7H2,1-2H3,(H,16,17)
InChIKeyVCWWNXMTMQUZKV-UHFFFAOYSA-N
XLogP3.19
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid?
The IUPAC name of 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid (CID 163033032) is 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid.
What is the SMILES notation for 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid?
The canonical SMILES for 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid is Cc1coc2c1CC1(C)C(CCCC1C(=O)O)C2.
What is the InChIKey of 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid?
The InChIKey is VCWWNXMTMQUZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-9-8-18-13-6-10-4-3-5-12(14(16)17)15(10,2)7-11(9)13/h8,10,12H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid?
3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid has a molecular weight of 248.32 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a-dimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-5-carboxylic acid is sourced from PubChem (CID 163033032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).