(E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid

C12H17NO2 — CID 170635325

IUPAC(E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid
SMILESC=C(C)/N=C/C=C(/C=C/CCC)C(=O)O
InChIInChI=1S/C12H17NO2/c1-4-5-6-7-11(12(14)15)8-9-13-10(2)3/h6-9H,2,4-5H2,1,3H3,(H,14,15)/b7-6+,11-8?,13-9+
InChIKeyLTRLGZLGSNFIAY-ASIHUSEJSA-N
MW207.27 g/mol
LogP2.96
Rot. Bonds6

About (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid

(E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid (PubChem CID 170635325) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid.

Molecular Properties

Compound Name(E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid
PubChem CID170635325
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name(E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid
SMILESC=C(C)/N=C/C=C(/C=C/CCC)C(=O)O
InChIInChI=1S/C12H17NO2/c1-4-5-6-7-11(12(14)15)8-9-13-10(2)3/h6-9H,2,4-5H2,1,3H3,(H,14,15)/b7-6+,11-8?,13-9+
InChIKeyLTRLGZLGSNFIAY-ASIHUSEJSA-N
XLogP2.96
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid?
The IUPAC name of (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid (CID 170635325) is (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid.
What is the SMILES notation for (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid?
The canonical SMILES for (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid is C=C(C)/N=C/C=C(/C=C/CCC)C(=O)O.
What is the InChIKey of (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid?
The InChIKey is LTRLGZLGSNFIAY-ASIHUSEJSA-N. The full InChI is InChI=1S/C12H17NO2/c1-4-5-6-7-11(12(14)15)8-9-13-10(2)3/h6-9H,2,4-5H2,1,3H3,(H,14,15)/b7-6+,11-8?,13-9+.
What are the key properties of (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid?
(E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-prop-1-en-2-yliminoethylidene)hept-3-enoic acid is sourced from PubChem (CID 170635325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).