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

C20H36O2 — CID 15767023

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] decanoate
SMILESCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H36O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,16H,5-12,14-15,17H2,1-4H3/b19-16+
InChIKeyICAWXCQTUNYABR-KNTRCKAVSA-N
MW308.51 g/mol
LogP6.36
Rot. Bonds13

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

[(2E)-3,7-dimethylocta-2,6-dienyl] decanoate (PubChem CID 15767023) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] decanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] decanoate
PubChem CID15767023
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] decanoate
SMILESCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C20H36O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,16H,5-12,14-15,17H2,1-4H3/b19-16+
InChIKeyICAWXCQTUNYABR-KNTRCKAVSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.36
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] decanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] decanoate (CID 15767023) is [(2E)-3,7-dimethylocta-2,6-dienyl] decanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] decanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] decanoate is CCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] decanoate?
The InChIKey is ICAWXCQTUNYABR-KNTRCKAVSA-N. The full InChI is InChI=1S/C20H36O2/c1-5-6-7-8-9-10-11-15-20(21)22-17-16-19(4)14-12-13-18(2)3/h13,16H,5-12,14-15,17H2,1-4H3/b19-16+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] decanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] decanoate has a molecular weight of 308.51 g/mol, XLogP of 6.36, 13 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] decanoate is sourced from PubChem (CID 15767023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).