2,6-dimethyloctyl (Z)-docos-13-enoate

C32H62O2 — CID 171647483

IUPAC2,6-dimethyloctyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(C)CCCC(C)CC
InChIInChI=1S/C32H62O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(33)34-29-31(4)27-25-26-30(3)6-2/h13-14,30-31H,5-12,15-29H2,1-4H3/b14-13-
InChIKeyXZMHQNUNBQAHEV-YPKPFQOOSA-N
MW478.85 g/mol
LogP10.98
Rot. Bonds26

About 2,6-dimethyloctyl (Z)-docos-13-enoate

2,6-dimethyloctyl (Z)-docos-13-enoate (PubChem CID 171647483) has the molecular formula C32H62O2 and a molecular weight of 478.85 g/mol. Its IUPAC name is 2,6-dimethyloctyl (Z)-docos-13-enoate.

Molecular Properties

Compound Name2,6-dimethyloctyl (Z)-docos-13-enoate
PubChem CID171647483
Molecular FormulaC32H62O2
Molecular Weight478.85 g/mol
Exact Mass478.47
IUPAC Name2,6-dimethyloctyl (Z)-docos-13-enoate
SMILESCCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(C)CCCC(C)CC
InChIInChI=1S/C32H62O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(33)34-29-31(4)27-25-26-30(3)6-2/h13-14,30-31H,5-12,15-29H2,1-4H3/b14-13-
InChIKeyXZMHQNUNBQAHEV-YPKPFQOOSA-N
XLogP10.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.85
LogP ≤ 510.98
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

2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
14-methylhexadecyl (E)-docos-13-enoate
CID 166098058
15-methylheptadecyl (Z)-octadec-9-enoate
CID 166098449
16-methyloctadecyl tetracos-15-enoate
CID 166098386
19-methylhenicosyl (Z)-hexadec-9-enoate
CID 166098327
17-methylnonadecyl docos-13-enoate
CID 166097923
11-methyltridecyl (Z)-hexadec-9-enoate
CID 166097996
29-methylhentriacontyl (Z)-hexadec-9-enoate
CID 166098141
2,6,10,15,19,23-hexamethyltetracosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 172562042
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
31-methyltritriacontyl tetradec-9-enoate
CID 174214800
28-methyltriacontyl (Z)-tetradec-9-enoate
CID 166098384

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyloctyl (Z)-docos-13-enoate?
The IUPAC name of 2,6-dimethyloctyl (Z)-docos-13-enoate (CID 171647483) is 2,6-dimethyloctyl (Z)-docos-13-enoate.
What is the SMILES notation for 2,6-dimethyloctyl (Z)-docos-13-enoate?
The canonical SMILES for 2,6-dimethyloctyl (Z)-docos-13-enoate is CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OCC(C)CCCC(C)CC.
What is the InChIKey of 2,6-dimethyloctyl (Z)-docos-13-enoate?
The InChIKey is XZMHQNUNBQAHEV-YPKPFQOOSA-N. The full InChI is InChI=1S/C32H62O2/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28-32(33)34-29-31(4)27-25-26-30(3)6-2/h13-14,30-31H,5-12,15-29H2,1-4H3/b14-13-.
What are the key properties of 2,6-dimethyloctyl (Z)-docos-13-enoate?
2,6-dimethyloctyl (Z)-docos-13-enoate has a molecular weight of 478.85 g/mol, XLogP of 10.98, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyloctyl (Z)-docos-13-enoate is sourced from PubChem (CID 171647483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).