3,7-dimethyloct-6-enyl 2-oxohexadecanoate

C26H48O3 — CID 12965186

IUPAC3,7-dimethyloct-6-enyl 2-oxohexadecanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(27)26(28)29-22-21-24(4)19-17-18-23(2)3/h18,24H,5-17,19-22H2,1-4H3
InChIKeyAPFGTBHCTGPLTP-UHFFFAOYSA-N
MW408.67 g/mol
LogP7.96
Rot. Bonds20

About 3,7-dimethyloct-6-enyl 2-oxohexadecanoate

3,7-dimethyloct-6-enyl 2-oxohexadecanoate (PubChem CID 12965186) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 2-oxohexadecanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 2-oxohexadecanoate
PubChem CID12965186
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name3,7-dimethyloct-6-enyl 2-oxohexadecanoate
SMILESCCCCCCCCCCCCCCC(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(27)26(28)29-22-21-24(4)19-17-18-23(2)3/h18,24H,5-17,19-22H2,1-4H3
InChIKeyAPFGTBHCTGPLTP-UHFFFAOYSA-N
XLogP7.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-O-(3,7-dimethyloct-6-enyl) 1-O-hexadecyl butanedioate
CID 91695173
1-O-butyl 4-O-(3,7-dimethyloct-6-enyl) butanedioate
CID 91701782
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
1-O-(3,7-dimethyloct-6-enyl) 6-O-(2-methylpropyl) hexanedioate
CID 91713676
3,7-dimethyloct-6-enyl 10-[[10-(3,7-dimethyloct-6-enoxy)-10-oxodecyl]amino]decanoate
CID 176916997
[(3R)-3,7-dimethyloct-6-enyl] 2-methylpropanoate
CID 24884268
hexadecyl 2-oxooctanoate
CID 145051782
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
3,7-dimethyloct-6-enyl 2-hydroxypropanoate
CID 15413263
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
3-methylhexadecyl 2-methylprop-2-enoate
CID 140601644
bis(3-methyltetradecyl) hexanedioate
CID 177339640

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 2-oxohexadecanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 2-oxohexadecanoate (CID 12965186) is 3,7-dimethyloct-6-enyl 2-oxohexadecanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 2-oxohexadecanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 2-oxohexadecanoate is CCCCCCCCCCCCCCC(=O)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 2-oxohexadecanoate?
The InChIKey is APFGTBHCTGPLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-25(27)26(28)29-22-21-24(4)19-17-18-23(2)3/h18,24H,5-17,19-22H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl 2-oxohexadecanoate?
3,7-dimethyloct-6-enyl 2-oxohexadecanoate has a molecular weight of 408.67 g/mol, XLogP of 7.96, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl 2-oxohexadecanoate is sourced from PubChem (CID 12965186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).