ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

C18H32O3 — CID 13376403

IUPACethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C18H32O3/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3/b11-8+,16-14+
InChIKeyAEXHMNKYTCTGID-GWGZPXPZSA-N
MW296.45 g/mol
LogP4.67
Rot. Bonds10

About ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (PubChem CID 13376403) has the molecular formula C18H32O3 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
PubChem CID13376403
Molecular FormulaC18H32O3
Molecular Weight296.45 g/mol
Exact Mass296.24
IUPAC Nameethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
SMILESCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC
InChIInChI=1S/C18H32O3/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3/b11-8+,16-14+
InChIKeyAEXHMNKYTCTGID-GWGZPXPZSA-N
XLogP4.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate (CID 13376403) is ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)(C)OC.
What is the InChIKey of ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
The InChIKey is AEXHMNKYTCTGID-GWGZPXPZSA-N. The full InChI is InChI=1S/C18H32O3/c1-7-21-17(19)14-16(3)11-8-10-15(2)12-9-13-18(4,5)20-6/h8,11,14-15H,7,9-10,12-13H2,1-6H3/b11-8+,16-14+.
What are the key properties of ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate?
ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate has a molecular weight of 296.45 g/mol, XLogP of 4.67, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate is sourced from PubChem (CID 13376403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).