methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate

C11H16O2 — CID 102323595

IUPACmethyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate
SMILESC=CCC/C(=C\C=C\C)C(=O)OC
InChIInChI=1S/C11H16O2/c1-4-6-8-10(9-7-5-2)11(12)13-3/h4-5,7,9H,1,6,8H2,2-3H3/b7-5+,10-9+
InChIKeyVPOLQQMTMSFUNH-GLVZAGOZSA-N
MW180.25 g/mol
LogP2.63
Rot. Bonds5

About methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate

methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate (PubChem CID 102323595) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate
PubChem CID102323595
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate
SMILESC=CCC/C(=C\C=C\C)C(=O)OC
InChIInChI=1S/C11H16O2/c1-4-6-8-10(9-7-5-2)11(12)13-3/h4-5,7,9H,1,6,8H2,2-3H3/b7-5+,10-9+
InChIKeyVPOLQQMTMSFUNH-GLVZAGOZSA-N
XLogP2.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.63
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

1,3-Cyclohexadiene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 118201
Methyl (7Z,9Z,9'Z)-6'-apo-y-caroten-6'-oate
CID 15285539
T39Butenolide
CID 76322782
Methyl cyclobut-1-ene-1-carboxylate
CID 11389373
methyl (E)-3-(3-oxocyclopenten-1-yl)prop-2-enoate
CID 131243397
Methyl 2-propylpent-2-enoate
CID 10241045
Methyl cyclohexa-1,4-diene-1-carboxylate
CID 297201
Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
(2E,4E)-5,9-dimethyl-deca-2,4,8-trienoic acid ethyl ester
CID 6272530
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,22-decaenoate
CID 13940476
methyl (2E,4Z,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate
CID 101689890
Nocapyrone I
CID 71604595

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate (CID 102323595) is methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate is C=CCC/C(=C\C=C\C)C(=O)OC.
What is the InChIKey of methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate?
The InChIKey is VPOLQQMTMSFUNH-GLVZAGOZSA-N. The full InChI is InChI=1S/C11H16O2/c1-4-6-8-10(9-7-5-2)11(12)13-3/h4-5,7,9H,1,6,8H2,2-3H3/b7-5+,10-9+.
What are the key properties of methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate?
methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate has a molecular weight of 180.25 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-but-3-enylhexa-2,4-dienoate is sourced from PubChem (CID 102323595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).