(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid

C15H16O6 — CID 19888946

IUPAC(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
SMILESCCOC(=O)Oc1ccc(/C=C/C=C/C(=O)O)cc1OC
InChIInChI=1S/C15H16O6/c1-3-20-15(18)21-12-9-8-11(10-13(12)19-2)6-4-5-7-14(16)17/h4-10H,3H2,1-2H3,(H,16,17)/b6-4+,7-5+
InChIKeyYZFSFOBZEKQPNE-YDFGWWAZSA-N
MW292.29 g/mol
LogP2.88
Rot. Bonds6

About (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid

(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid (PubChem CID 19888946) has the molecular formula C15H16O6 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
PubChem CID19888946
Molecular FormulaC15H16O6
Molecular Weight292.29 g/mol
Exact Mass292.09
IUPAC Name(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid
SMILESCCOC(=O)Oc1ccc(/C=C/C=C/C(=O)O)cc1OC
InChIInChI=1S/C15H16O6/c1-3-20-15(18)21-12-9-8-11(10-13(12)19-2)6-4-5-7-14(16)17/h4-10H,3H2,1-2H3,(H,16,17)/b6-4+,7-5+
InChIKeyYZFSFOBZEKQPNE-YDFGWWAZSA-N
XLogP2.88
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-5-(4-hydroxy-3-methoxyphenyl)penta-2,4-dienoic acid
CID 14053117
(E)-3-[4-[ethyl(methyl)carbamoyl]oxy-3-methoxyphenyl]prop-2-enoic acid
CID 164520806
(E)-3-[4-(fluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 168908115
[4-[(1E,3E)-5-[2-(4-benzhydryloxypiperidin-1-yl)ethylamino]-5-oxopenta-1,3-dienyl]-2-methoxyphenyl] ethyl carbonate
CID 6439232
(E)-3-[3-methoxy-4-(2-methylpropanoyloxy)phenyl]prop-2-enoic acid;yttrium
CID 58284179
ethyl (2Z,4E)-2-acetyl-5-(3,4-dimethoxyphenyl)-3-hydroxypenta-2,4-dienoate
CID 54708161
(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoic acid
CID 15257506
5-[3,4-bis(2-methoxyethoxymethoxy)phenyl]penta-2,4-dienoic acid
CID 54184584
3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 4652824
(E)-3-(3-methoxy-4-sulfanyloxyphenyl)prop-2-enoic acid
CID 145055482
(E)-3-[4-methoxy-3-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 29018494
(Z)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoic acid
CID 2341134

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid (CID 19888946) is (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid is CCOC(=O)Oc1ccc(/C=C/C=C/C(=O)O)cc1OC.
What is the InChIKey of (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid?
The InChIKey is YZFSFOBZEKQPNE-YDFGWWAZSA-N. The full InChI is InChI=1S/C15H16O6/c1-3-20-15(18)21-12-9-8-11(10-13(12)19-2)6-4-5-7-14(16)17/h4-10H,3H2,1-2H3,(H,16,17)/b6-4+,7-5+.
What are the key properties of (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid?
(2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid has a molecular weight of 292.29 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(4-ethoxycarbonyloxy-3-methoxyphenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 19888946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).