3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one

C18H20O — CID 73330308

IUPAC3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
SMILESO=C1CCC2=C(CC1)CC(Cc1ccccc1)=CC2
InChIInChI=1S/C18H20O/c19-18-10-8-16-7-6-15(13-17(16)9-11-18)12-14-4-2-1-3-5-14/h1-6H,7-13H2
InChIKeyXLNTVMKCJYGGQU-UHFFFAOYSA-N
MW252.36 g/mol
LogP4.39
Rot. Bonds2

About 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one

3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one (PubChem CID 73330308) has the molecular formula C18H20O and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
PubChem CID73330308
Molecular FormulaC18H20O
Molecular Weight252.36 g/mol
Exact Mass252.15
IUPAC Name3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one
SMILESO=C1CCC2=C(CC1)CC(Cc1ccccc1)=CC2
InChIInChI=1S/C18H20O/c19-18-10-8-16-7-6-15(13-17(16)9-11-18)12-14-4-2-1-3-5-14/h1-6H,7-13H2
InChIKeyXLNTVMKCJYGGQU-UHFFFAOYSA-N
XLogP4.39
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 175027629
2-benzyl-1H-indene;tetrabromozirconium
CID 174700652
4-cyclopropylidenecyclohexan-1-one
CID 22502174
4-[(2,6-dimethylphenyl)methyl]cyclohex-3-en-1-one
CID 83261855
carbon monoxide;cyclohexa-1,3-dien-1-ylmethylbenzene;iron
CID 134899552
3-benzyl-4H-azepine-6-carboxylic acid
CID 91437431

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
The IUPAC name of 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one (CID 73330308) is 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one.
What is the SMILES notation for 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
The canonical SMILES for 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one is O=C1CCC2=C(CC1)CC(Cc1ccccc1)=CC2.
What is the InChIKey of 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
The InChIKey is XLNTVMKCJYGGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O/c19-18-10-8-16-7-6-15(13-17(16)9-11-18)12-14-4-2-1-3-5-14/h1-6H,7-13H2.
What are the key properties of 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one?
3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one has a molecular weight of 252.36 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,4,5,6,8,9-hexahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 73330308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).