ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate

C17H28O2 — CID 54528342

IUPACethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCCOC(=O)C=C(C)C=CCC(C)CCC=C(C)C
InChIInChI=1S/C17H28O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8-9,12-13,15H,6-7,10-11H2,1-5H3
InChIKeyYUSJQZSBASGVQG-UHFFFAOYSA-N
MW264.41 g/mol
LogP4.82
Rot. Bonds8

About ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate

ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate (PubChem CID 54528342) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate.

Molecular Properties

Compound Nameethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
PubChem CID54528342
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCCOC(=O)C=C(C)C=CCC(C)CCC=C(C)C
InChIInChI=1S/C17H28O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8-9,12-13,15H,6-7,10-11H2,1-5H3
InChIKeyYUSJQZSBASGVQG-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54562218
methyl (4Z)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733723
propan-2-yl (4E)-3,7,11-trimethyldodeca-2,4,10-trienoate
CID 86733732
ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
CID 21437517
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
CID 88828551
ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate
CID 161085246
(2Z,4E,7R)-3,7,11-trimethyldodeca-2,4,10-triene
CID 15276139
(2Z,4Z,7S)-3,7,11-trimethyldodeca-2,4,10-triene
CID 98562862
ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate
CID 92533833
propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437687
(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 169439765
ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711

Frequently Asked Questions

What is the IUPAC name of ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate?
The IUPAC name of ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate (CID 54528342) is ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate.
What is the SMILES notation for ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate?
The canonical SMILES for ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate is CCOC(=O)C=C(C)C=CCC(C)CCC=C(C)C.
What is the InChIKey of ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate?
The InChIKey is YUSJQZSBASGVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8-9,12-13,15H,6-7,10-11H2,1-5H3.
What are the key properties of ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate?
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate has a molecular weight of 264.41 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate is sourced from PubChem (CID 54528342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).