4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one

C16H16O2 — CID 15668931

IUPAC4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one
SMILESCC12CCC(C(=O)c3ccccc3)=C1CCC2=O
InChIInChI=1S/C16H16O2/c1-16-10-9-12(13(16)7-8-14(16)17)15(18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyRQXYAYCVEVRPRM-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.33
Rot. Bonds2

About 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one

4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one (PubChem CID 15668931) has the molecular formula C16H16O2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one.

Molecular Properties

Compound Name4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one
PubChem CID15668931
Molecular FormulaC16H16O2
Molecular Weight240.30 g/mol
Exact Mass240.12
IUPAC Name4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one
SMILESCC12CCC(C(=O)c3ccccc3)=C1CCC2=O
InChIInChI=1S/C16H16O2/c1-16-10-9-12(13(16)7-8-14(16)17)15(18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyRQXYAYCVEVRPRM-UHFFFAOYSA-N
XLogP3.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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diphenylmethanone
CID 3102
N-methyl-N-(1-methylcyclopropyl)benzamide
CID 66675854
(1-methylcyclopropyl) benzoate
CID 14416714
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
(8aR)-8a-methyl-5-(phenylsulfanylmethyl)-3,4,7,8-tetrahydro-2H-naphthalene-1,6-dione
CID 95565487
cobalt(2+);diphenylmethanone
CID 19033779
disodium;diphenylmethanone
CID 19380838
bis(diphenylmethanone);dihydrochloride
CID 69107757
butane-2,3-diol;diphenylmethanone
CID 175235923

Frequently Asked Questions

What is the IUPAC name of 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one?
The IUPAC name of 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one (CID 15668931) is 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one.
What is the SMILES notation for 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one?
The canonical SMILES for 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one is CC12CCC(C(=O)c3ccccc3)=C1CCC2=O.
What is the InChIKey of 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one?
The InChIKey is RQXYAYCVEVRPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2/c1-16-10-9-12(13(16)7-8-14(16)17)15(18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one?
4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one has a molecular weight of 240.30 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoyl-6a-methyl-2,3,5,6-tetrahydropentalen-1-one is sourced from PubChem (CID 15668931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).