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

C19H22O4 — CID 6445229

IUPAC(2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCOc1ccc2c(c1)C(/C=C/C(C)=C/C(=O)O)=CC(C)(C)CO2
InChIInChI=1S/C19H22O4/c1-13(9-18(20)21)5-6-14-11-19(2,3)12-23-17-8-7-15(22-4)10-16(14)17/h5-11H,12H2,1-4H3,(H,20,21)/b6-5+,13-9+
InChIKeyFVGXANXBVWECQE-BYWGDBCOSA-N
MW314.38 g/mol
LogP4.08
Rot. Bonds4

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

(2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (PubChem CID 6445229) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
PubChem CID6445229
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name(2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid
SMILESCOc1ccc2c(c1)C(/C=C/C(C)=C/C(=O)O)=CC(C)(C)CO2
InChIInChI=1S/C19H22O4/c1-13(9-18(20)21)5-6-14-11-19(2,3)12-23-17-8-7-15(22-4)10-16(14)17/h5-11H,12H2,1-4H3,(H,20,21)/b6-5+,13-9+
InChIKeyFVGXANXBVWECQE-BYWGDBCOSA-N
XLogP4.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 54.08
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'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid (CID 6445229) is (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is COc1ccc2c(c1)C(/C=C/C(C)=C/C(=O)O)=CC(C)(C)CO2.
What is the InChIKey of (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
The InChIKey is FVGXANXBVWECQE-BYWGDBCOSA-N. The full InChI is InChI=1S/C19H22O4/c1-13(9-18(20)21)5-6-14-11-19(2,3)12-23-17-8-7-15(22-4)10-16(14)17/h5-11H,12H2,1-4H3,(H,20,21)/b6-5+,13-9+.
What are the key properties of (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid?
(2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid has a molecular weight of 314.38 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(7-methoxy-3,3-dimethyl-2H-1-benzoxepin-5-yl)-3-methylpenta-2,4-dienoic acid is sourced from PubChem (CID 6445229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).