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

C22H40O2 — CID 6114709

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,18H,5-14,16-17,19H2,1-4H3/b21-18+
InChIKeyLNEUQAMNTXRCPI-DYTRJAOYSA-N
MW336.56 g/mol
LogP7.14
Rot. Bonds15

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

[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate (PubChem CID 6114709) has the molecular formula C22H40O2 and a molecular weight of 336.56 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
PubChem CID6114709
Molecular FormulaC22H40O2
Molecular Weight336.56 g/mol
Exact Mass336.30
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,18H,5-14,16-17,19H2,1-4H3/b21-18+
InChIKeyLNEUQAMNTXRCPI-DYTRJAOYSA-N
XLogP7.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.56
LogP ≤ 57.14
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

3,7-dimethylocta-2,6-dienyl pentadecanoate
CID 173120607
[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] decanoate
CID 56935986
[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanoate
CID 12571389
10-O-[(2E)-3,7-dimethylocta-2,6-dienyl] 1-O-octyl decanedioate
CID 91695258
[(2E,6Z,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (Z)-octadec-9-enoate
CID 11421537
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] hexanedioate
CID 102530693
3,7-dimethylocta-2,6-dienyl 7,11-dimethyldodeca-6,10-dienoate
CID 91565199
1-O-pentyl 4-O-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] butanedioate
CID 118506626
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-bromobutanoate
CID 176892958
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
[(2E)-3,7-dimethylocta-2,6-dienyl] 2-[[2-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxoethyl]-dodecylamino]acetate
CID 10918868

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate (CID 6114709) is [(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate is CCCCCCCCCCCC(=O)OC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate?
The InChIKey is LNEUQAMNTXRCPI-DYTRJAOYSA-N. The full InChI is InChI=1S/C22H40O2/c1-5-6-7-8-9-10-11-12-13-17-22(23)24-19-18-21(4)16-14-15-20(2)3/h15,18H,5-14,16-17,19H2,1-4H3/b21-18+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] dodecanoate has a molecular weight of 336.56 g/mol, XLogP of 7.14, 15 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] dodecanoate is sourced from PubChem (CID 6114709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).