propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate

C19H34O2 — CID 21437687

IUPACpropyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
SMILESCCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)CC
InChIInChI=1S/C19H34O2/c1-6-14-21-19(20)15-18(5)13-9-12-17(4)11-8-10-16(3)7-2/h9,13,15-17H,6-8,10-12,14H2,1-5H3/b13-9+,18-15+
InChIKeyWBJABXOLNUVNIH-IGAISJFMSA-N
MW294.48 g/mol
LogP5.68
Rot. Bonds11

About propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate

propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate (PubChem CID 21437687) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate.

Molecular Properties

Compound Namepropyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
PubChem CID21437687
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Namepropyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate
SMILESCCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)CC
InChIInChI=1S/C19H34O2/c1-6-14-21-19(20)15-18(5)13-9-12-17(4)11-8-10-16(3)7-2/h9,13,15-17H,6-8,10-12,14H2,1-5H3/b13-9+,18-15+
InChIKeyWBJABXOLNUVNIH-IGAISJFMSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

hexyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437505
(2E,4E)-3,7,11-trimethyltrideca-2,4-dienoyl chloride
CID 21437686
3,7,11-trimethyltrideca-2,4-dienoyl chloride
CID 54318105
pentyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54562218
(1,2,3-13C3)prop-2-ynyl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 169439765
ethyl (2E,4E)-3,7,10-trimethylundeca-2,4-dienoate
CID 21437517
(2E,4E)-7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 21437578
7-ethyl-3,11-dimethyltrideca-2,4-dienoic acid
CID 54310202
ethyl 3,7,11-trimethyldodeca-2,4,10-trienoate
CID 54528342
methyl (2E,4E)-3,7,11,11-tetramethyldodeca-2,4-dienoate
CID 21437723
ethyl (4E)-10,11-dibromo-3,7,11-trimethyldodeca-2,4-dienoate
CID 161085246
potassium (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 23666617

Frequently Asked Questions

What is the IUPAC name of propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate?
The IUPAC name of propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate (CID 21437687) is propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate.
What is the SMILES notation for propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate?
The canonical SMILES for propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate is CCCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)CC.
What is the InChIKey of propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate?
The InChIKey is WBJABXOLNUVNIH-IGAISJFMSA-N. The full InChI is InChI=1S/C19H34O2/c1-6-14-21-19(20)15-18(5)13-9-12-17(4)11-8-10-16(3)7-2/h9,13,15-17H,6-8,10-12,14H2,1-5H3/b13-9+,18-15+.
What are the key properties of propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate?
propyl (2E,4E)-3,7,11-trimethyltrideca-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 propyl (2E,4E)-3,7,11-trimethyltrideca-2,4-dienoate is sourced from PubChem (CID 21437687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).