(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate

C26H46O3 — CID 134500817

IUPAC(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate
SMILESCCC=CCC=CCCCCCC(CCCCCCC)C(C=O)OC(=O)C(C)C
InChIInChI=1S/C26H46O3/c1-5-7-9-11-12-13-14-15-17-19-21-24(20-18-16-10-8-6-2)25(22-27)29-26(28)23(3)4/h7,9,12-13,22-25H,5-6,8,10-11,14-21H2,1-4H3
InChIKeySWBKTUVBNKQGTO-UHFFFAOYSA-N
MW406.65 g/mol
LogP7.59
Rot. Bonds19

About (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate

(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate (PubChem CID 134500817) has the molecular formula C26H46O3 and a molecular weight of 406.65 g/mol. Its IUPAC name is (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate
PubChem CID134500817
Molecular FormulaC26H46O3
Molecular Weight406.65 g/mol
Exact Mass406.34
IUPAC Name(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate
SMILESCCC=CCC=CCCCCCC(CCCCCCC)C(C=O)OC(=O)C(C)C
InChIInChI=1S/C26H46O3/c1-5-7-9-11-12-13-14-15-17-19-21-24(20-18-16-10-8-6-2)25(22-27)29-26(28)23(3)4/h7,9,12-13,22-25H,5-6,8,10-11,14-21H2,1-4H3
InChIKeySWBKTUVBNKQGTO-UHFFFAOYSA-N
XLogP7.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.65
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methylicosa-11,14,17-trienoate
CID 72538095
ethyl 2-methyloctadeca-9,12,15-trienoate
CID 72538146
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
2-methylicosa-11,14-dienamide
CID 175746328
[(4Z,7Z,10Z,13Z)-nonadeca-4,7,10,13-tetraenyl] 2-methylpropanoate
CID 58579153
3,4-dimethylpentyl 2,3-dimethyl-4-octadeca-9,12-dienyldocosa-13,16-dienoate
CID 91084030
ethyl (9Z,12Z,15Z)-2-ethyloctadeca-9,12,15-trienoate
CID 59187765
tetratriaconta-3,6,25,28-tetraen-16-yl formate
CID 91592372
docosyl octadeca-9,12,15-trienyl carbonate
CID 54294383
hexadeca-3,6,9-triene
CID 56627141
(3Z,12Z,15Z)-tricosa-3,12,15-triene
CID 174109859
henicosa-3,6-diene
CID 72727393

Frequently Asked Questions

What is the IUPAC name of (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate?
The IUPAC name of (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate (CID 134500817) is (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate.
What is the SMILES notation for (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate?
The canonical SMILES for (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate is CCC=CCC=CCCCCCC(CCCCCCC)C(C=O)OC(=O)C(C)C.
What is the InChIKey of (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate?
The InChIKey is SWBKTUVBNKQGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O3/c1-5-7-9-11-12-13-14-15-17-19-21-24(20-18-16-10-8-6-2)25(22-27)29-26(28)23(3)4/h7,9,12-13,22-25H,5-6,8,10-11,14-21H2,1-4H3.
What are the key properties of (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate?
(3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate has a molecular weight of 406.65 g/mol, XLogP of 7.59, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-heptyl-1-oxopentadeca-9,12-dien-2-yl) 2-methylpropanoate is sourced from PubChem (CID 134500817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).