methyl 2-ethenylhepta-2,4,6-trienoate

C10H12O2 — CID 91067832

IUPACmethyl 2-ethenylhepta-2,4,6-trienoate
SMILESC=CC=CC=C(C=C)C(=O)OC
InChIInChI=1S/C10H12O2/c1-4-6-7-8-9(5-2)10(11)12-3/h4-8H,1-2H2,3H3
InChIKeyLVCDGSIDZJIAFZ-UHFFFAOYSA-N
MW164.20 g/mol
LogP2.01
Rot. Bonds4

About methyl 2-ethenylhepta-2,4,6-trienoate

methyl 2-ethenylhepta-2,4,6-trienoate (PubChem CID 91067832) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is methyl 2-ethenylhepta-2,4,6-trienoate.

Molecular Properties

Compound Namemethyl 2-ethenylhepta-2,4,6-trienoate
PubChem CID91067832
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Namemethyl 2-ethenylhepta-2,4,6-trienoate
SMILESC=CC=CC=C(C=C)C(=O)OC
InChIInChI=1S/C10H12O2/c1-4-6-7-8-9(5-2)10(11)12-3/h4-8H,1-2H2,3H3
InChIKeyLVCDGSIDZJIAFZ-UHFFFAOYSA-N
XLogP2.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 52.01
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

(3E,5Z)-3-ethenylocta-3,5,7-trien-2-one
CID 129142506
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
methyl 2-prop-1-enylpenta-2,4-dienoate
CID 123933985
ethane;methyl (E)-2-ethenylpent-2-enoate
CID 142289174
methyl (2E,4E)-2-ethenyl-4-nitrohepta-2,4,6-trienoate
CID 146201046
6-methoxyhepta-1,3,5-triene
CID 90882924
[(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
3-[(2E)-2-ethenylpenta-2,4-dienoyl]oxypropyl (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 145346902
(propanoylamino) (2E)-2-ethenylpenta-2,4-dienoate
CID 142213114
buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 121332885
methyl N-[(1E,3E)-hexa-1,3,5-trienyl]carbamate
CID 5368703

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethenylhepta-2,4,6-trienoate?
The IUPAC name of methyl 2-ethenylhepta-2,4,6-trienoate (CID 91067832) is methyl 2-ethenylhepta-2,4,6-trienoate.
What is the SMILES notation for methyl 2-ethenylhepta-2,4,6-trienoate?
The canonical SMILES for methyl 2-ethenylhepta-2,4,6-trienoate is C=CC=CC=C(C=C)C(=O)OC.
What is the InChIKey of methyl 2-ethenylhepta-2,4,6-trienoate?
The InChIKey is LVCDGSIDZJIAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c1-4-6-7-8-9(5-2)10(11)12-3/h4-8H,1-2H2,3H3.
What are the key properties of methyl 2-ethenylhepta-2,4,6-trienoate?
methyl 2-ethenylhepta-2,4,6-trienoate has a molecular weight of 164.20 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethenylhepta-2,4,6-trienoate is sourced from PubChem (CID 91067832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).