methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate

C12H16O2 — CID 14531355

IUPACmethyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate
SMILESC=CC(=C)C/C(=C/C=C/C)C(=O)OC
InChIInChI=1S/C12H16O2/c1-5-7-8-11(12(13)14-4)9-10(3)6-2/h5-8H,2-3,9H2,1,4H3/b7-5+,11-8-
InChIKeyCGQYJUMVQYQIAO-BFPPUAHJSA-N
MW192.26 g/mol
LogP2.79
Rot. Bonds5

About methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate

methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate (PubChem CID 14531355) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate
PubChem CID14531355
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Namemethyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate
SMILESC=CC(=C)C/C(=C/C=C/C)C(=O)OC
InChIInChI=1S/C12H16O2/c1-5-7-8-11(12(13)14-4)9-10(3)6-2/h5-8H,2-3,9H2,1,4H3/b7-5+,11-8-
InChIKeyCGQYJUMVQYQIAO-BFPPUAHJSA-N
XLogP2.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.79
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

methyl (2E)-2-[(E)-but-2-enylidene]-7-oxoheptanoate
CID 11229573
(3E,5E)-3-ethoxycarbonylhepta-3,5-dienoic acid
CID 10703096
[(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate
CID 130242351
methyl (2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143172272
methyl 2-methylidenebut-3-enoate;(E)-pent-2-ene
CID 145190703
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902
methyl (2Z,4Z)-2-tributylstannylhexa-2,4-dienoate
CID 134940806
methyl (2E)-2-methyl-6-methylideneocta-2,7-dienoate
CID 121220543
(6Z)-3,5-dimethylideneocta-1,6-diene
CID 142353486
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
methyl 2-(prop-2-enoxymethyl)but-2-enoate
CID 156786172
(2E,4Z)-2-prop-2-enylhexa-2,4-dienoyl chloride
CID 89302839

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate?
The IUPAC name of methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate (CID 14531355) is methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate.
What is the SMILES notation for methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate?
The canonical SMILES for methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate is C=CC(=C)C/C(=C/C=C/C)C(=O)OC.
What is the InChIKey of methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate?
The InChIKey is CGQYJUMVQYQIAO-BFPPUAHJSA-N. The full InChI is InChI=1S/C12H16O2/c1-5-7-8-11(12(13)14-4)9-10(3)6-2/h5-8H,2-3,9H2,1,4H3/b7-5+,11-8-.
What are the key properties of methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate?
methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate has a molecular weight of 192.26 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate is sourced from PubChem (CID 14531355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).