(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid

C13H16O4 — CID 67788544

IUPAC(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
SMILESC=CCOC(=O)/C(CC=C)=C(/CC=C)C(=O)O
InChIInChI=1S/C13H16O4/c1-4-7-10(12(14)15)11(8-5-2)13(16)17-9-6-3/h4-6H,1-3,7-9H2,(H,14,15)/b11-10-
InChIKeyUORQVFCUZVEZHZ-KHPPLWFESA-N
MW236.27 g/mol
LogP2.25
Rot. Bonds8

About (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid

(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid (PubChem CID 67788544) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
PubChem CID67788544
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid
SMILESC=CCOC(=O)/C(CC=C)=C(/CC=C)C(=O)O
InChIInChI=1S/C13H16O4/c1-4-7-10(12(14)15)11(8-5-2)13(16)17-9-6-3/h4-6H,1-3,7-9H2,(H,14,15)/b11-10-
InChIKeyUORQVFCUZVEZHZ-KHPPLWFESA-N
XLogP2.25
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 87162043
bis(prop-2-enyl) (Z)-but-2-enedioate;(Z)-2,3-bis(prop-2-enyl)but-2-enedioic acid
CID 119024225
3-amino-2-prop-2-enylhexa-2,5-dienoic acid
CID 87149470
2-[hydroperoxy(hydroxy)methylidene]pent-4-enoic acid
CID 173434225
2-[(3-oxo-3-prop-2-enoxy-2-prop-2-enoxycarbonylprop-1-enoxy)methylidene]propanedioic acid
CID 23616660
azane;prop-2-enyl 2-(hydroxymethylidene)pent-4-enoate
CID 173431972
2-oxo-2-prop-2-enoxyacetate
CID 18533281
azane;prop-2-enyl but-3-enoate
CID 88514758
2-(1-fluoroethylidene)pent-4-enoic acid
CID 87744885
2-pentyl-3-prop-2-enylbut-2-enedioic acid
CID 173366116
tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
CID 173131012
bis(prop-2-enyl) (Z)-2-hydroxybut-2-enedioate
CID 134117431

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid?
The IUPAC name of (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid (CID 67788544) is (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid.
What is the SMILES notation for (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid?
The canonical SMILES for (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid is C=CCOC(=O)/C(CC=C)=C(/CC=C)C(=O)O.
What is the InChIKey of (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid?
The InChIKey is UORQVFCUZVEZHZ-KHPPLWFESA-N. The full InChI is InChI=1S/C13H16O4/c1-4-7-10(12(14)15)11(8-5-2)13(16)17-9-6-3/h4-6H,1-3,7-9H2,(H,14,15)/b11-10-.
What are the key properties of (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid?
(2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid has a molecular weight of 236.27 g/mol, XLogP of 2.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-prop-2-enoxycarbonyl-2-prop-2-enylhexa-2,5-dienoic acid is sourced from PubChem (CID 67788544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).