ethyl 3,6,13-trimethyltetradeca-2,4-dienoate

C19H34O2 — CID 54251812

IUPACethyl 3,6,13-trimethyltetradeca-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=CC(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
InChIKeyQXHQHASOMCJJLE-UHFFFAOYSA-N
MW294.48 g/mol
LogP5.68
Rot. Bonds11

About ethyl 3,6,13-trimethyltetradeca-2,4-dienoate

ethyl 3,6,13-trimethyltetradeca-2,4-dienoate (PubChem CID 54251812) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is ethyl 3,6,13-trimethyltetradeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl 3,6,13-trimethyltetradeca-2,4-dienoate
PubChem CID54251812
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Nameethyl 3,6,13-trimethyltetradeca-2,4-dienoate
SMILESCCOC(=O)C=C(C)C=CC(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
InChIKeyQXHQHASOMCJJLE-UHFFFAOYSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.68
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 3,6,13-trimethyltetradeca-2,4-dienoate?
The IUPAC name of ethyl 3,6,13-trimethyltetradeca-2,4-dienoate (CID 54251812) is ethyl 3,6,13-trimethyltetradeca-2,4-dienoate.
What is the SMILES notation for ethyl 3,6,13-trimethyltetradeca-2,4-dienoate?
The canonical SMILES for ethyl 3,6,13-trimethyltetradeca-2,4-dienoate is CCOC(=O)C=C(C)C=CC(C)CCCCCCC(C)C.
What is the InChIKey of ethyl 3,6,13-trimethyltetradeca-2,4-dienoate?
The InChIKey is QXHQHASOMCJJLE-UHFFFAOYSA-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.
What are the key properties of ethyl 3,6,13-trimethyltetradeca-2,4-dienoate?
ethyl 3,6,13-trimethyltetradeca-2,4-dienoate has a molecular weight of 294.48 g/mol, XLogP of 5.68, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,6,13-trimethyltetradeca-2,4-dienoate is sourced from PubChem (CID 54251812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).