3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one

C12H18O — CID 130029702

IUPAC3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
SMILESO=C1CCCC2C3CCCCC3C12
InChIInChI=1S/C12H18O/c13-11-7-3-6-10-8-4-1-2-5-9(8)12(10)11/h8-10,12H,1-7H2
InChIKeyVLDNFRDVUXXAFG-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.79
Rot. Bonds

About 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one

3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one (PubChem CID 130029702) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one.

Molecular Properties

Compound Name3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
PubChem CID130029702
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
SMILESO=C1CCCC2C3CCCCC3C12
InChIInChI=1S/C12H18O/c13-11-7-3-6-10-8-4-1-2-5-9(8)12(10)11/h8-10,12H,1-7H2
InChIKeyVLDNFRDVUXXAFG-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one?
The IUPAC name of 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one (CID 130029702) is 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one.
What is the SMILES notation for 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one?
The canonical SMILES for 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one is O=C1CCCC2C3CCCCC3C12.
What is the InChIKey of 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one?
The InChIKey is VLDNFRDVUXXAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c13-11-7-3-6-10-8-4-1-2-5-9(8)12(10)11/h8-10,12H,1-7H2.
What are the key properties of 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one?
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one has a molecular weight of 178.27 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one is sourced from PubChem (CID 130029702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).