(2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid

C11H14O5 — CID 143290009

IUPAC(2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid
SMILESC/C=C\C=C(OCC(=O)O)/C(=C\C)C(=O)O
InChIInChI=1S/C11H14O5/c1-3-5-6-9(16-7-10(12)13)8(4-2)11(14)15/h3-6H,7H2,1-2H3,(H,12,13)(H,14,15)/b5-3-,8-4+,9-6+
InChIKeyHSJYFEPKGPTPTL-TYKJNVJLSA-N
MW226.23 g/mol
LogP1.58
Rot. Bonds6

About (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid

(2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid (PubChem CID 143290009) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid.

Molecular Properties

Compound Name(2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid
PubChem CID143290009
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid
SMILESC/C=C\C=C(OCC(=O)O)/C(=C\C)C(=O)O
InChIInChI=1S/C11H14O5/c1-3-5-6-9(16-7-10(12)13)8(4-2)11(14)15/h3-6H,7H2,1-2H3,(H,12,13)(H,14,15)/b5-3-,8-4+,9-6+
InChIKeyHSJYFEPKGPTPTL-TYKJNVJLSA-N
XLogP1.58
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-but-2-enylidenepropanedioic acid
CID 54310127
(2Z,3E)-2,3-bis[(E)-but-2-enylidene]butanedioic acid
CID 141155384
2-hexa-2,4-dienoyloxyacetic acid
CID 90794032
(2E)-2-[(E)-but-2-enylidene]butanedioic acid
CID 87666227
2-ethylidenepropanedioic acid
CID 15930801
2-heptadeca-2,4,6-trien-5-yloxyacetic acid
CID 173180809
ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 10703096
2-penta-1,3-dien-3-yloxyacetic acid
CID 91026141
2-chlorohexa-2,4-dienoic acid
CID 54548904
(2Z,4E)-2-chlorohexa-2,4-dienoic acid
CID 14647350
2-ethylhexa-2,4-dienyl carbamate
CID 123678203

Frequently Asked Questions

What is the IUPAC name of (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid?
The IUPAC name of (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid (CID 143290009) is (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid.
What is the SMILES notation for (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid?
The canonical SMILES for (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid is C/C=C\C=C(OCC(=O)O)/C(=C\C)C(=O)O.
What is the InChIKey of (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid?
The InChIKey is HSJYFEPKGPTPTL-TYKJNVJLSA-N. The full InChI is InChI=1S/C11H14O5/c1-3-5-6-9(16-7-10(12)13)8(4-2)11(14)15/h3-6H,7H2,1-2H3,(H,12,13)(H,14,15)/b5-3-,8-4+,9-6+.
What are the key properties of (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid?
(2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid has a molecular weight of 226.23 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5Z)-3-(carboxymethoxy)-2-ethylidenehepta-3,5-dienoic acid is sourced from PubChem (CID 143290009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).