2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate

C28H54O2 — CID 166045714

IUPAC2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)CC(C)CCCC
InChIInChI=1S/C28H54O2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)30-28(4,5)25-26(3)23-9-7-2/h15-16,26H,6-14,17-25H2,1-5H3/b16-15-
InChIKeyPVCWAAIKHCGFMU-NXVVXOECSA-N
MW422.74 g/mol
LogP9.56
Rot. Bonds21

About 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate

2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate (PubChem CID 166045714) has the molecular formula C28H54O2 and a molecular weight of 422.74 g/mol. Its IUPAC name is 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate
PubChem CID166045714
Molecular FormulaC28H54O2
Molecular Weight422.74 g/mol
Exact Mass422.41
IUPAC Name2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)CC(C)CCCC
InChIInChI=1S/C28H54O2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)30-28(4,5)25-26(3)23-9-7-2/h15-16,26H,6-14,17-25H2,1-5H3/b16-15-
InChIKeyPVCWAAIKHCGFMU-NXVVXOECSA-N
XLogP9.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.74
LogP ≤ 59.56
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

2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate
CID 166045709
2,4-dimethyloctan-2-yl hexadecanoate
CID 166045710
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
tert-butyl (Z)-triacont-21-enoate
CID 132563275
(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
CID 141220667
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
2,6-dimethyloctyl (Z)-docos-13-enoate
CID 171647483
1-[(Z)-octadec-9-enoyl]oxypentyl (Z)-octadec-9-enoate
CID 141044685
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate?
The IUPAC name of 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate (CID 166045714) is 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate?
The canonical SMILES for 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)CC(C)CCCC.
What is the InChIKey of 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate?
The InChIKey is PVCWAAIKHCGFMU-NXVVXOECSA-N. The full InChI is InChI=1S/C28H54O2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(29)30-28(4,5)25-26(3)23-9-7-2/h15-16,26H,6-14,17-25H2,1-5H3/b16-15-.
What are the key properties of 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate?
2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate has a molecular weight of 422.74 g/mol, XLogP of 9.56, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyloctan-2-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 166045714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).