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

C20H34O2 — CID 54562218

IUPACpentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCCCCCOC(=O)C=C(C)C=CCC(C)CCC=C(C)C
InChIInChI=1S/C20H34O2/c1-6-7-8-15-22-20(21)16-19(5)14-10-13-18(4)12-9-11-17(2)3/h10-11,14,16,18H,6-9,12-13,15H2,1-5H3
InChIKeyZRIYWEMXEOSEPL-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.99
Rot. Bonds11

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

pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate (PubChem CID 54562218) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate.

Molecular Properties

Compound Namepentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
PubChem CID54562218
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Namepentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
SMILESCCCCCOC(=O)C=C(C)C=CCC(C)CCC=C(C)C
InChIInChI=1S/C20H34O2/c1-6-7-8-15-22-20(21)16-19(5)14-10-13-18(4)12-9-11-17(2)3/h10-11,14,16,18H,6-9,12-13,15H2,1-5H3
InChIKeyZRIYWEMXEOSEPL-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437505
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
propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
CID 21437687
prop-2-enyl (2E,4E,10E)-3,7,11-trimethyltrideca-2,4,10-trienoate
CID 88828551
butyl 4,8-dimethylnona-2,7-dienoate
CID 123347847
(2E)-5,9-dimethyl-N-octyldeca-2,8-dienamide
CID 44561506
dihexyl (2Z,4E)-3-methylhexa-2,4-dienedioate
CID 132558712
ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
CID 21437517
(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

Frequently Asked Questions

What is the IUPAC name of pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate?
The IUPAC name of pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate (CID 54562218) is pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate.
What is the SMILES notation for pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate?
The canonical SMILES for pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate is CCCCCOC(=O)C=C(C)C=CCC(C)CCC=C(C)C.
What is the InChIKey of pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate?
The InChIKey is ZRIYWEMXEOSEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-6-7-8-15-22-20(21)16-19(5)14-10-13-18(4)12-9-11-17(2)3/h10-11,14,16,18H,6-9,12-13,15H2,1-5H3.
What are the key properties of pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate?
pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate has a molecular weight of 306.49 g/mol, XLogP of 5.99, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate is sourced from PubChem (CID 54562218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).