2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one

C15H24O — CID 59550294

IUPAC2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one
SMILESCC1CC(=O)C2=C(CCCCCCCC2)C1
InChIInChI=1S/C15H24O/c1-12-10-13-8-6-4-2-3-5-7-9-14(13)15(16)11-12/h12H,2-11H2,1H3
InChIKeyAIDCEGQHTVUCEQ-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.42
Rot. Bonds

About 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one

2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one (PubChem CID 59550294) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one.

Molecular Properties

Compound Name2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one
PubChem CID59550294
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one
SMILESCC1CC(=O)C2=C(CCCCCCCC2)C1
InChIInChI=1S/C15H24O/c1-12-10-13-8-6-4-2-3-5-7-9-14(13)15(16)11-12/h12H,2-11H2,1H3
InChIKeyAIDCEGQHTVUCEQ-UHFFFAOYSA-N
XLogP4.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one?
The IUPAC name of 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one (CID 59550294) is 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one.
What is the SMILES notation for 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one?
The canonical SMILES for 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one is CC1CC(=O)C2=C(CCCCCCCC2)C1.
What is the InChIKey of 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one?
The InChIKey is AIDCEGQHTVUCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O/c1-12-10-13-8-6-4-2-3-5-7-9-14(13)15(16)11-12/h12H,2-11H2,1H3.
What are the key properties of 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one?
2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one has a molecular weight of 220.36 g/mol, XLogP of 4.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3,5,6,7,8,9,10,11,12-decahydro-1H-benzo[10]annulen-4-one is sourced from PubChem (CID 59550294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).