(E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one

C21H28O3 — CID 11566108

IUPAC(E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/C1=CC(C)(C)COc2cc(OC)ccc21
InChIInChI=1S/C21H28O3/c1-5-6-7-8-17(22)10-9-16-14-21(2,3)15-24-20-13-18(23-4)11-12-19(16)20/h9-14H,5-8,15H2,1-4H3/b10-9+
InChIKeyIJJAVLWFIVOYFX-MDZDMXLPSA-N
MW328.45 g/mol
LogP5.20
Rot. Bonds7

About (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one

(E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one (PubChem CID 11566108) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one
PubChem CID11566108
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one
SMILESCCCCCC(=O)/C=C/C1=CC(C)(C)COc2cc(OC)ccc21
InChIInChI=1S/C21H28O3/c1-5-6-7-8-17(22)10-9-16-14-21(2,3)15-24-20-13-18(23-4)11-12-19(16)20/h9-14H,5-8,15H2,1-4H3/b10-9+
InChIKeyIJJAVLWFIVOYFX-MDZDMXLPSA-N
XLogP5.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.45
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(hydroxymethyl)-7-methoxy-3-pentyl-2H-chromen-4-one
CID 101115257
(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 21137878
4-[8-(4-fluorophenyl)-3,3-dimethyl-2H-1-benzoxepin-5-yl]but-3-en-2-one
CID 67361141
(3S)-3-butyl-3-(hydroxymethyl)-7-methoxy-2H-chromen-4-one
CID 101115256
(2E,4E)-5-(7-methoxy-3-pentyl-2,3-dihydro-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 21137883
N-(2,5-dimethoxyphenyl)hexadecanamide
CID 20789890
N-(2,4-dimethoxyphenyl)undecanamide
CID 4139645
[(3R)-7-methoxy-4-oxo-3-propyl-2H-chromen-3-yl]methyl acetate
CID 101115263
(E)-1-(2-methoxyphenyl)oct-1-en-3-one
CID 135037607
(Z)-1-(2-methoxyphenyl)non-1-en-3-one
CID 92528941
1-(6-methoxynaphthalen-2-yl)tetradecan-1-one
CID 608289
5-(7-fluoro-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
CID 72824849

Frequently Asked Questions

What is the IUPAC name of (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one?
The IUPAC name of (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one (CID 11566108) is (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one.
What is the SMILES notation for (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one?
The canonical SMILES for (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one is CCCCCC(=O)/C=C/C1=CC(C)(C)COc2cc(OC)ccc21.
What is the InChIKey of (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one?
The InChIKey is IJJAVLWFIVOYFX-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H28O3/c1-5-6-7-8-17(22)10-9-16-14-21(2,3)15-24-20-13-18(23-4)11-12-19(16)20/h9-14H,5-8,15H2,1-4H3/b10-9+.
What are the key properties of (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one?
(E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one has a molecular weight of 328.45 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(8-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)oct-1-en-3-one is sourced from PubChem (CID 11566108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).