methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate

C14H24O2 — CID 134982623

IUPACmethyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate
SMILESCC/C=C(/C=C(\CCCC)C(=O)OC)CC
InChIInChI=1S/C14H24O2/c1-5-8-10-13(14(15)16-4)11-12(7-3)9-6-2/h9,11H,5-8,10H2,1-4H3/b12-9+,13-11+
InChIKeyNGKUQEMCELNFFG-RBDPUHSXSA-N
MW224.34 g/mol
LogP4.02
Rot. Bonds7

About methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate

methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate (PubChem CID 134982623) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate.

Molecular Properties

Compound Namemethyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate
PubChem CID134982623
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Namemethyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate
SMILESCC/C=C(/C=C(\CCCC)C(=O)OC)CC
InChIInChI=1S/C14H24O2/c1-5-8-10-13(14(15)16-4)11-12(7-3)9-6-2/h9,11H,5-8,10H2,1-4H3/b12-9+,13-11+
InChIKeyNGKUQEMCELNFFG-RBDPUHSXSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.02
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

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Methyl 2-propylpent-2-enoate
CID 10241045
3-butyl-2(5H)-furanone
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Ethyl cyclohexa-1,3-diene-1-carboxylate
CID 11094816
Neryl hexanoate
CID 24837
3-Butyl-5-methylidenefuran-2-one
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3-Butyl-6-chloro-pyran-2-one
CID 13615449

Frequently Asked Questions

What is the IUPAC name of methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate?
The IUPAC name of methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate (CID 134982623) is methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate.
What is the SMILES notation for methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate?
The canonical SMILES for methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate is CC/C=C(/C=C(\CCCC)C(=O)OC)CC.
What is the InChIKey of methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate?
The InChIKey is NGKUQEMCELNFFG-RBDPUHSXSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-8-10-13(14(15)16-4)11-12(7-3)9-6-2/h9,11H,5-8,10H2,1-4H3/b12-9+,13-11+.
What are the key properties of methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate?
methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate has a molecular weight of 224.34 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E)-2-butyl-4-ethylhepta-2,4-dienoate is sourced from PubChem (CID 134982623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).