3,7-dimethyloct-6-enyl hexadecanoate

C26H50O2 — CID 54526177

IUPAC3,7-dimethyloct-6-enyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)28-23-22-25(4)20-18-19-24(2)3/h19,25H,5-18,20-23H2,1-4H3
InChIKeyYTGIONGRGTWTNY-UHFFFAOYSA-N
MW394.68 g/mol
LogP8.78
Rot. Bonds20

About 3,7-dimethyloct-6-enyl hexadecanoate

3,7-dimethyloct-6-enyl hexadecanoate (PubChem CID 54526177) has the molecular formula C26H50O2 and a molecular weight of 394.68 g/mol. Its IUPAC name is 3,7-dimethyloct-6-enyl hexadecanoate.

Molecular Properties

Compound Name3,7-dimethyloct-6-enyl hexadecanoate
PubChem CID54526177
Molecular FormulaC26H50O2
Molecular Weight394.68 g/mol
Exact Mass394.38
IUPAC Name3,7-dimethyloct-6-enyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C
InChIInChI=1S/C26H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)28-23-22-25(4)20-18-19-24(2)3/h19,25H,5-18,20-23H2,1-4H3
InChIKeyYTGIONGRGTWTNY-UHFFFAOYSA-N
XLogP8.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.68
LogP ≤ 58.78
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'}

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Related Compounds

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Citronellyl butyrate
CID 8835
Ethyl linolenate
CID 5367460
Methyl rhodinolate
CID 61290
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Ethyl Linoleate
CID 5282184
Citronellyl valerate
CID 61416
Oleyl Oleate
CID 5364672
Decyl Oleate
CID 5363234
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyloct-6-enyl hexadecanoate?
The IUPAC name of 3,7-dimethyloct-6-enyl hexadecanoate (CID 54526177) is 3,7-dimethyloct-6-enyl hexadecanoate.
What is the SMILES notation for 3,7-dimethyloct-6-enyl hexadecanoate?
The canonical SMILES for 3,7-dimethyloct-6-enyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCC(C)CCC=C(C)C.
What is the InChIKey of 3,7-dimethyloct-6-enyl hexadecanoate?
The InChIKey is YTGIONGRGTWTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(27)28-23-22-25(4)20-18-19-24(2)3/h19,25H,5-18,20-23H2,1-4H3.
What are the key properties of 3,7-dimethyloct-6-enyl hexadecanoate?
3,7-dimethyloct-6-enyl hexadecanoate has a molecular weight of 394.68 g/mol, XLogP of 8.78, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyloct-6-enyl hexadecanoate is sourced from PubChem (CID 54526177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).