methyl (2Z,4E)-4-methylhexa-2,4-dienoate

C8H12O2 — CID 12700321

IUPACmethyl (2Z,4E)-4-methylhexa-2,4-dienoate
SMILESC/C=C(C)/C=C\C(=O)OC
InChIInChI=1S/C8H12O2/c1-4-7(2)5-6-8(9)10-3/h4-6H,1-3H3/b6-5-,7-4+
InChIKeyJMFWIGFFRXOYBK-IUQJDUBZSA-N
MW140.18 g/mol
LogP1.68
Rot. Bonds2

About methyl (2Z,4E)-4-methylhexa-2,4-dienoate

methyl (2Z,4E)-4-methylhexa-2,4-dienoate (PubChem CID 12700321) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is methyl (2Z,4E)-4-methylhexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-4-methylhexa-2,4-dienoate
PubChem CID12700321
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Namemethyl (2Z,4E)-4-methylhexa-2,4-dienoate
SMILESC/C=C(C)/C=C\C(=O)OC
InChIInChI=1S/C8H12O2/c1-4-7(2)5-6-8(9)10-3/h4-6H,1-3H3/b6-5-,7-4+
InChIKeyJMFWIGFFRXOYBK-IUQJDUBZSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bixin
CID 5281226
Hexenyl tiglate, (3Z)-
CID 15461361
Methyl 2,4-decadienoate, (2E,4Z)-
CID 6436336
Methyl 2-hexenoate
CID 61310
Methyl 2-hexenoate, (2E)-
CID 5364409
1-Methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-eicosanonaenedioate
CID 6376436
Ethyl 2,4,7-decatrienoate
CID 3018771
(,E)-3,7-Dimethyl-2,6-octadienyl 2-butenoate
CID 5980396
Ethyl 2-methyl-2-pentenoate, (2E)-
CID 6436311
2-Butenoic acid, 2-methyl-, (3Z)-3-hexenyl ester, (2Z)-
CID 16220109
2-Hexenoic acid, 2-methyl-, methyl ester, (2E)-
CID 5364816
2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, dimethyl ester, (2E,4E,6E,8E,10E,12E,14E,16E,18E)-
CID 14413719

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-4-methylhexa-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-4-methylhexa-2,4-dienoate (CID 12700321) is methyl (2Z,4E)-4-methylhexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-4-methylhexa-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-4-methylhexa-2,4-dienoate is C/C=C(C)/C=C\C(=O)OC.
What is the InChIKey of methyl (2Z,4E)-4-methylhexa-2,4-dienoate?
The InChIKey is JMFWIGFFRXOYBK-IUQJDUBZSA-N. The full InChI is InChI=1S/C8H12O2/c1-4-7(2)5-6-8(9)10-3/h4-6H,1-3H3/b6-5-,7-4+.
What are the key properties of methyl (2Z,4E)-4-methylhexa-2,4-dienoate?
methyl (2Z,4E)-4-methylhexa-2,4-dienoate has a molecular weight of 140.18 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-4-methylhexa-2,4-dienoate is sourced from PubChem (CID 12700321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).