[(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate

C16H18O4 — CID 130242351

IUPAC[(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate
SMILESC=C/C(=C\C=C\C)C(=O)OC(=C)/C=C\C(=C)C(=O)OC
InChIInChI=1S/C16H18O4/c1-6-8-9-14(7-2)16(18)20-13(4)11-10-12(3)15(17)19-5/h6-11H,2-4H2,1,5H3/b8-6+,11-10-,14-9+
InChIKeyMRHZQBRORRSIHS-PXZUIANHSA-N
MW274.32 g/mol
LogP3.02
Rot. Bonds7

About [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate

[(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate (PubChem CID 130242351) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate.

Molecular Properties

Compound Name[(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate
PubChem CID130242351
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name[(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate
SMILESC=C/C(=C\C=C\C)C(=O)OC(=C)/C=C\C(=C)C(=O)OC
InChIInChI=1S/C16H18O4/c1-6-8-9-14(7-2)16(18)20-13(4)11-10-12(3)15(17)19-5/h6-11H,2-4H2,1,5H3/b8-6+,11-10-,14-9+
InChIKeyMRHZQBRORRSIHS-PXZUIANHSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate with MolForge

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Related Compounds

methyl 2-ethenylhepta-2,4,6-trienoate
CID 91067832
methyl (2E,4E)-2-[(Z)-prop-1-enyl]hexa-2,4-dienoate
CID 143172272
methyl (2Z,4E)-2-(2-methylidenebut-3-enyl)hexa-2,4-dienoate
CID 14531355
(3Z,7E,9Z)-7-ethenyl-2-methyl-5,6-dimethylideneundeca-1,3,7,9-tetraene
CID 144553948
(4E,6Z)-4-ethenylocta-4,6-dien-3-one;N-methylmethanamine
CID 143337723
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
methyl 2-methylidenebut-3-enoate;(E)-pent-2-ene
CID 145190703
(3Z,4Z,6Z)-4-ethenyl-3-ethylideneocta-1,4,6-triene;methane
CID 142141594
(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 138565048
(3E,5Z)-3-ethenyl-1,1-difluorohepta-3,5-dien-2-one
CID 145079056
methyl 4-methyl-2-methylidenehexa-3,5-dienoate
CID 173110584

Frequently Asked Questions

What is the IUPAC name of [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate?
The IUPAC name of [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate (CID 130242351) is [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate.
What is the SMILES notation for [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate?
The canonical SMILES for [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate is C=C/C(=C\C=C\C)C(=O)OC(=C)/C=C\C(=C)C(=O)OC.
What is the InChIKey of [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate?
The InChIKey is MRHZQBRORRSIHS-PXZUIANHSA-N. The full InChI is InChI=1S/C16H18O4/c1-6-8-9-14(7-2)16(18)20-13(4)11-10-12(3)15(17)19-5/h6-11H,2-4H2,1,5H3/b8-6+,11-10-,14-9+.
What are the key properties of [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate?
[(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate has a molecular weight of 274.32 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z)-5-methoxycarbonylhexa-1,3,5-trien-2-yl] (2E,4E)-2-ethenylhexa-2,4-dienoate is sourced from PubChem (CID 130242351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).