ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate

C20H34O2 — CID 54553058

IUPACethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate
SMILESCCOC(=O)C=C(C)C=C(C)CC(C)CCC=C(CC)CC
InChIInChI=1S/C20H34O2/c1-7-19(8-2)12-10-11-16(4)13-17(5)14-18(6)15-20(21)22-9-3/h12,14-16H,7-11,13H2,1-6H3
InChIKeyZLGAEUTWRNLLGF-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.99
Rot. Bonds10

About ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate

ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate (PubChem CID 54553058) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate.

Molecular Properties

Compound Nameethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate
PubChem CID54553058
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Nameethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate
SMILESCCOC(=O)C=C(C)C=C(C)CC(C)CCC=C(CC)CC
InChIInChI=1S/C20H34O2/c1-7-19(8-2)12-10-11-16(4)13-17(5)14-18(6)15-20(21)22-9-3/h12,14-16H,7-11,13H2,1-6H3
InChIKeyZLGAEUTWRNLLGF-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.99
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

ethyl 3,5,7,10-tetramethylundeca-2,4-dienoate
CID 54282549
ethyl 11-methoxy-3,5,7,11-tetramethyldodeca-2,4-dienoate
CID 54084564
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
ethyl (2E,4S,6R,8E,10E,12E)-4,6,8,10,12-pentamethyltetradeca-2,8,10,12-tetraenoate
CID 71713852
ethyl (2E,4E)-3,4,8,12-tetramethyltrideca-2,4-dienoate
CID 21437612
ethyl (2E,4S,7S)-4-fluoro-3,7,11-trimethyldodeca-2,10-dienoate
CID 92533833
3,5,7,11-tetramethyldodeca-2,4,10-trien-1-ol
CID 54470288
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
CID 88828551
ethyl (2E,6Z)-3,7-dimethylnona-2,6-dienoate
CID 2297686
ethyl (Z)-3,5-dimethyl-6-phenylhex-2-enoate
CID 142907956
ethyl (E)-5-amino-3-methylhept-2-enoate;hydrochloride
CID 170889429

Frequently Asked Questions

What is the IUPAC name of ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate?
The IUPAC name of ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate (CID 54553058) is ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate.
What is the SMILES notation for ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate?
The canonical SMILES for ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate is CCOC(=O)C=C(C)C=C(C)CC(C)CCC=C(CC)CC.
What is the InChIKey of ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate?
The InChIKey is ZLGAEUTWRNLLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-19(8-2)12-10-11-16(4)13-17(5)14-18(6)15-20(21)22-9-3/h12,14-16H,7-11,13H2,1-6H3.
What are the key properties of ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate?
ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate has a molecular weight of 306.49 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-ethyl-3,5,7-trimethyltrideca-2,4,10-trienoate is sourced from PubChem (CID 54553058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).