(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid

C10H14O4 — CID 10703096

IUPAC(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
SMILESC/C=C/C=C(\CC(=O)O)C(=O)OCC
InChIInChI=1S/C10H14O4/c1-3-5-6-8(7-9(11)12)10(13)14-4-2/h3,5-6H,4,7H2,1-2H3,(H,11,12)/b5-3+,8-6+
InChIKeyOLKNHRSWWXSKRI-QFXXITGJSA-N
MW198.22 g/mol
LogP1.53
Rot. Bonds5

About (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid

(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid (PubChem CID 10703096) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid.

Molecular Properties

Compound Name(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
PubChem CID10703096
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
SMILESC/C=C/C=C(\CC(=O)O)C(=O)OCC
InChIInChI=1S/C10H14O4/c1-3-5-6-8(7-9(11)12)10(13)14-4-2/h3,5-6H,4,7H2,1-2H3,(H,11,12)/b5-3+,8-6+
InChIKeyOLKNHRSWWXSKRI-QFXXITGJSA-N
XLogP1.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.53
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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Related Compounds

ethyl 2-hydroxyhexa-2,4-dienoate
CID 88829669
(2E)-2-[(E)-but-2-enylidene]butanedioic acid
CID 87666227
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
ethyl (3E,5Z)-3-methylhepta-3,5-dienoate
CID 59963772
4-chloro-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 54463365
diethyl 2,5-dihydroxyhexa-2,4-dienedioate
CID 54729640
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
ethyl (2Z,4E)-5-(dimethylamino)-2-ethylpenta-2,4-dienoate
CID 58644957
(Z)-3-ethoxycarbonyl-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 67133424
methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate
CID 14531355
bis(ethyl 2-methylidenebutanoate);propanedioic acid
CID 87587562

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid?
The IUPAC name of (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid (CID 10703096) is (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid.
What is the SMILES notation for (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid?
The canonical SMILES for (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid is C/C=C/C=C(\CC(=O)O)C(=O)OCC.
What is the InChIKey of (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid?
The InChIKey is OLKNHRSWWXSKRI-QFXXITGJSA-N. The full InChI is InChI=1S/C10H14O4/c1-3-5-6-8(7-9(11)12)10(13)14-4-2/h3,5-6H,4,7H2,1-2H3,(H,11,12)/b5-3+,8-6+.
What are the key properties of (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid?
(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid is sourced from PubChem (CID 10703096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).