(2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine

C10H13NO2 — CID 145129839

IUPAC(2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine
SMILESC=C/C=C(\C=C)C(=O)O.[H]/N=C/C=C
InChIInChI=1S/C7H8O2.C3H5N/c1-3-5-6(4-2)7(8)9;1-2-3-4/h3-5H,1-2H2,(H,8,9);2-4H,1H2/b6-5+;4-3+
InChIKeyGOCBFZZLRAEFJV-YPXSKRLGSA-N
MW179.22 g/mol
LogP2.19
Rot. Bonds4

About (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine

(2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine (PubChem CID 145129839) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine.

Molecular Properties

Compound Name(2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine
PubChem CID145129839
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine
SMILESC=C/C=C(\C=C)C(=O)O.[H]/N=C/C=C
InChIInChI=1S/C7H8O2.C3H5N/c1-3-5-6(4-2)7(8)9;1-2-3-4/h3-5H,1-2H2,(H,8,9);2-4H,1H2/b6-5+;4-3+
InChIKeyGOCBFZZLRAEFJV-YPXSKRLGSA-N
XLogP2.19
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 168929983
CID 69150082
CID 69150082
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CID 87715043
(E)-2-ethenyl-4-methyliminobut-2-enoic acid
CID 88899353
(1E,4Z,7Z,9Z)-3-iminocyclododeca-1,4,7,9,11-pentaene-1-carboxylic acid
CID 90687438
(2E)-2-(2-iminoethyl)hexa-2,4-dienoic acid
CID 90751275
4-Methanimidoylcyclohexa-1,5-diene-1-carboxylic acid
CID 91356816
(Z,2E)-2-(1-iminopropan-2-ylidene)pent-3-enoic acid
CID 118687435
2-(2-Iminoethylidene)pent-3-enoic acid
CID 123230780
2-Ethylidene-5-iminopent-3-enoic acid
CID 123689106
(Z,2E)-2-ethylidene-5-methyliminopent-3-enoic acid
CID 124175261
(Z,2E)-2-(2-methyliminoethylidene)pent-3-enoic acid
CID 126486824

Frequently Asked Questions

What is the IUPAC name of (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine?
The IUPAC name of (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine (CID 145129839) is (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine.
What is the SMILES notation for (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine?
The canonical SMILES for (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine is C=C/C=C(\C=C)C(=O)O.[H]/N=C/C=C.
What is the InChIKey of (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine?
The InChIKey is GOCBFZZLRAEFJV-YPXSKRLGSA-N. The full InChI is InChI=1S/C7H8O2.C3H5N/c1-3-5-6(4-2)7(8)9;1-2-3-4/h3-5H,1-2H2,(H,8,9);2-4H,1H2/b6-5+;4-3+.
What are the key properties of (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine?
(2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine has a molecular weight of 179.22 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-ethenylpenta-2,4-dienoic acid;prop-2-en-1-imine is sourced from PubChem (CID 145129839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).