3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate

C26H48O3 — CID 12965187

IUPAC3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate
SMILESCCCCCCCCCCCCC(C)C(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H48O3/c1-6-7-8-9-10-11-12-13-14-15-19-24(5)25(27)26(28)29-21-20-23(4)18-16-17-22(2)3/h17,23-24H,6-16,18-21H2,1-5H3
InChIKeyLSWULUHQTWNICW-UHFFFAOYSA-N
MW408.67 g/mol
LogP7.82
Rot. Bonds19

About 3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate

3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate (PubChem CID 12965187) has the molecular formula C26H48O3 and a molecular weight of 408.67 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate
PubChem CID12965187
Molecular FormulaC26H48O3
Molecular Weight408.67 g/mol
Exact Mass408.36
IUPAC Name3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate
SMILESCCCCCCCCCCCCC(C)C(=O)C(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H48O3/c1-6-7-8-9-10-11-12-13-14-15-19-24(5)25(27)26(28)29-21-20-23(4)18-16-17-22(2)3/h17,23-24H,6-16,18-21H2,1-5H3
InChIKeyLSWULUHQTWNICW-UHFFFAOYSA-N
XLogP7.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.67
LogP ≤ 57.82
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

Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Chaulmoogric acid ethyl ester
CID 23615635
(2E,7R,11R)-3,7,11,15-tetramethyl-2-hexadecen-1-yl hexadecanoate
CID 6437053
Hexyldecyl Oleate
CID 6433037
Octyldodecyl Oleate
CID 6436561
Isodecyl Oleate
CID 6436737
Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487
Isostearyl Erucate
CID 91668147
Dioctyldodecyl Dimer Dilinoleate
CID 101761572
ethyl (Z)-2-oxooctadec-9-enoate
CID 9862069

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate (CID 12965187) is 3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate is CCCCCCCCCCCCC(C)C(=O)C(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate?
The InChIKey is LSWULUHQTWNICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48O3/c1-6-7-8-9-10-11-12-13-14-15-19-24(5)25(27)26(28)29-21-20-23(4)18-16-17-22(2)3/h17,23-24H,6-16,18-21H2,1-5H3.
What are the key properties of 3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate?
3,7-dimethyloct-6-enyl 3-methyl-2-oxopentadecanoate has a molecular weight of 408.67 g/mol, XLogP of 7.82, 19 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 3-methyl-2-oxopentadecanoate is sourced from PubChem (CID 12965187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).