ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate

C19H34O2 — CID 21437720

IUPACethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate
SMILESCCOC(=O)/C=C(\C)/C=C/C(C)CCCCCCC(C)C
InChIInChI=1S/C19H34O2/c1-6-21-19(20)15-18(5)14-13-17(4)12-10-8-7-9-11-16(2)3/h13-17H,6-12H2,1-5H3/b14-13+,18-15+
InChIKeyQXHQHASOMCJJLE-UUVOMYAKSA-N
MW294.50 g/mol
LogP7.40
Rot. Bonds12

About ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate

ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate (PubChem CID 21437720) has the molecular formula C19H34O2 and a molecular weight of 294.50 g/mol. Its IUPAC name is ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate
PubChem CID21437720
Molecular FormulaC19H34O2
Molecular Weight294.50 g/mol
Exact Mass294.26
IUPAC Nameethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate
SMILESCCOC(=O)/C=C(\C)/C=C/C(C)CCCCCCC(C)C
InChIInChI=1S/C19H34O2/c1-6-21-19(20)15-18(5)14-13-17(4)12-10-8-7-9-11-16(2)3/h13-17H,6-12H2,1-5H3/b14-13+,18-15+
InChIKeyQXHQHASOMCJJLE-UUVOMYAKSA-N
XLogP7.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity326

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.50
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate (CID 21437720) is ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate is CCOC(=O)/C=C(\C)/C=C/C(C)CCCCCCC(C)C.
What is the InChIKey of ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate?
The InChIKey is QXHQHASOMCJJLE-UUVOMYAKSA-N. The full InChI is InChI=1S/C19H34O2/c1-6-21-19(20)15-18(5)14-13-17(4)12-10-8-7-9-11-16(2)3/h13-17H,6-12H2,1-5H3/b14-13+,18-15+.
What are the key properties of ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate?
ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate has a molecular weight of 294.50 g/mol, XLogP of 7.40, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-3,6,13-trimethyltetradeca-2,4-dienoate is sourced from PubChem (CID 21437720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).