(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

C20H24O4 — CID 21137878

IUPAC(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCCOc1ccc2c(c1)C(/C=C/C(C)=C/C(=O)O)=CC(C)(C)CO2
InChIInChI=1S/C20H24O4/c1-5-23-16-8-9-18-17(11-16)15(12-20(3,4)13-24-18)7-6-14(2)10-19(21)22/h6-12H,5,13H2,1-4H3,(H,21,22)/b7-6+,14-10+
InChIKeyKVIVXCUGHNKODD-GOLNNHHQSA-N
MW328.41 g/mol
LogP4.47
Rot. Bonds5

About (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid

(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 21137878) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID21137878
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCCOc1ccc2c(c1)C(/C=C/C(C)=C/C(=O)O)=CC(C)(C)CO2
InChIInChI=1S/C20H24O4/c1-5-23-16-8-9-18-17(11-16)15(12-20(3,4)13-24-18)7-6-14(2)10-19(21)22/h6-12H,5,13H2,1-4H3,(H,21,22)/b7-6+,14-10+
InChIKeyKVIVXCUGHNKODD-GOLNNHHQSA-N
XLogP4.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (CID 21137878) is (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is CCOc1ccc2c(c1)C(/C=C/C(C)=C/C(=O)O)=CC(C)(C)CO2.
What is the InChIKey of (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is KVIVXCUGHNKODD-GOLNNHHQSA-N. The full InChI is InChI=1S/C20H24O4/c1-5-23-16-8-9-18-17(11-16)15(12-20(3,4)13-24-18)7-6-14(2)10-19(21)22/h6-12H,5,13H2,1-4H3,(H,21,22)/b7-6+,14-10+.
What are the key properties of (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 328.41 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(7-ethoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 21137878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).