[(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate

C24H44O2 — CID 91694828

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-24(25)26-21-20-23(4)18-16-17-22(2)3/h17,20H,5-16,18-19,21H2,1-4H3/b23-20+
InChIKeyBVBISCLEXKZRHD-BSYVCWPDSA-N
MW364.61 g/mol
LogP7.92
Rot. Bonds17

About [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate

[(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate (PubChem CID 91694828) has the molecular formula C24H44O2 and a molecular weight of 364.61 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate
PubChem CID91694828
Molecular FormulaC24H44O2
Molecular Weight364.61 g/mol
Exact Mass364.33
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C24H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-24(25)26-21-20-23(4)18-16-17-22(2)3/h17,20H,5-16,18-19,21H2,1-4H3/b23-20+
InChIKeyBVBISCLEXKZRHD-BSYVCWPDSA-N
XLogP7.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.61
LogP ≤ 57.92
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
Ethyl linolenate
CID 5367460
Cetyl Oleate
CID 5377655
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
2-Hexenyl octanoate, (E)-
CID 5365136
Geranyl hexanoate
CID 5365992
Stearyl oleate
CID 5365194
Ethyl (9E,12E,15E)-Octadeca-9,12,15-Trienoate
CID 6371716
9,12-Octadecadienoic acid, ethyl ester
CID 5365672
Oleyl Oleate
CID 5364672

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate (CID 91694828) is [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate?
The InChIKey is BVBISCLEXKZRHD-BSYVCWPDSA-N. The full InChI is InChI=1S/C24H44O2/c1-5-6-7-8-9-10-11-12-13-14-15-19-24(25)26-21-20-23(4)18-16-17-22(2)3/h17,20H,5-16,18-19,21H2,1-4H3/b23-20+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate has a molecular weight of 364.61 g/mol, XLogP of 7.92, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienyl] tetradecanoate is sourced from PubChem (CID 91694828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).