prop-2-enyl (2E,4E)-hexa-2,4-dienoate

C9H12O2 — CID 6435833

IUPACprop-2-enyl (2E,4E)-hexa-2,4-dienoate
SMILESC=CCOC(=O)/C=C/C=C/C
InChIInChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
InChIKeyCVNZYQJBZIJLCL-TWTPFVCWSA-N
MW152.19 g/mol
LogP1.85
Rot. Bonds4

About prop-2-enyl (2E,4E)-hexa-2,4-dienoate

prop-2-enyl (2E,4E)-hexa-2,4-dienoate (PubChem CID 6435833) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is prop-2-enyl (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Nameprop-2-enyl (2E,4E)-hexa-2,4-dienoate
PubChem CID6435833
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Nameprop-2-enyl (2E,4E)-hexa-2,4-dienoate
SMILESC=CCOC(=O)/C=C/C=C/C
InChIInChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
InChIKeyCVNZYQJBZIJLCL-TWTPFVCWSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2(5H)-Furanone
CID 10341
Diethyl fumarate
CID 638144
Diethyl Maleate
CID 5271566
Dibutyl maleate
CID 5271569
Dibutyl fumarate
CID 5271570
Methyl Crotonate
CID 638132
Ethyl sorbate
CID 1550470
Methyl sorbate
CID 5323650
2-Butenoic acid, ethyl ester
CID 12191
Diallyl maleate
CID 5354266
Ethyl trans-crotonate
CID 429065
Butyl crotonate
CID 5366039

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of prop-2-enyl (2E,4E)-hexa-2,4-dienoate (CID 6435833) is prop-2-enyl (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for prop-2-enyl (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for prop-2-enyl (2E,4E)-hexa-2,4-dienoate is C=CCOC(=O)/C=C/C=C/C.
What is the InChIKey of prop-2-enyl (2E,4E)-hexa-2,4-dienoate?
The InChIKey is CVNZYQJBZIJLCL-TWTPFVCWSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+.
What are the key properties of prop-2-enyl (2E,4E)-hexa-2,4-dienoate?
prop-2-enyl (2E,4E)-hexa-2,4-dienoate has a molecular weight of 152.19 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 6435833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).