8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one

C19H24O2 — CID 155205002

IUPAC8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one
SMILESCC1=CCC2=C(CC(CCC3=CCCC=C3)CC2=O)OC1
InChIInChI=1S/C19H24O2/c1-14-7-10-17-18(20)11-16(12-19(17)21-13-14)9-8-15-5-3-2-4-6-15/h3,5-7,16H,2,4,8-13H2,1H3
InChIKeyFFIQZOGYXIDNDG-UHFFFAOYSA-N
MW284.40 g/mol
LogP4.64
Rot. Bonds3

About 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one

8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one (PubChem CID 155205002) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one.

Molecular Properties

Compound Name8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one
PubChem CID155205002
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one
SMILESCC1=CCC2=C(CC(CCC3=CCCC=C3)CC2=O)OC1
InChIInChI=1S/C19H24O2/c1-14-7-10-17-18(20)11-16(12-19(17)21-13-14)9-8-15-5-3-2-4-6-15/h3,5-7,16H,2,4,8-13H2,1H3
InChIKeyFFIQZOGYXIDNDG-UHFFFAOYSA-N
XLogP4.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one?
The IUPAC name of 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one (CID 155205002) is 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one.
What is the SMILES notation for 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one?
The canonical SMILES for 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one is CC1=CCC2=C(CC(CCC3=CCCC=C3)CC2=O)OC1.
What is the InChIKey of 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one?
The InChIKey is FFIQZOGYXIDNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2/c1-14-7-10-17-18(20)11-16(12-19(17)21-13-14)9-8-15-5-3-2-4-6-15/h3,5-7,16H,2,4,8-13H2,1H3.
What are the key properties of 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one?
8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one has a molecular weight of 284.40 g/mol, XLogP of 4.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-cyclohexa-1,5-dien-1-ylethyl)-3-methyl-5,7,8,9-tetrahydro-2H-1-benzoxepin-6-one is sourced from PubChem (CID 155205002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).