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

C27H52O2 — CID 166045709

IUPAC2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)CC(C)CCC
InChIInChI=1S/C27H52O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)29-27(4,5)24-25(3)22-7-2/h14-15,25H,6-13,16-24H2,1-5H3/b15-14-
InChIKeySSPONLZEWLHBKB-PFONDFGASA-N
MW408.71 g/mol
LogP9.17
Rot. Bonds20

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

2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate (PubChem CID 166045709) has the molecular formula C27H52O2 and a molecular weight of 408.71 g/mol. Its IUPAC name is 2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate
PubChem CID166045709
Molecular FormulaC27H52O2
Molecular Weight408.71 g/mol
Exact Mass408.40
IUPAC Name2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)CC(C)CCC
InChIInChI=1S/C27H52O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)29-27(4,5)24-25(3)22-7-2/h14-15,25H,6-13,16-24H2,1-5H3/b15-14-
InChIKeySSPONLZEWLHBKB-PFONDFGASA-N
XLogP9.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.71
LogP ≤ 59.17
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-dimethyloctan-2-yl (Z)-octadec-9-enoate
CID 166045714
2,4-dimethyloctan-2-yl hexadecanoate
CID 166045710
2,3-dimethylbutan-2-yl (Z)-octadec-9-enoate
CID 87881240
tert-butyl (Z)-triacont-21-enoate
CID 132563275
(1,1-dihydroxy-2-methyldodecyl) (Z)-octadec-9-enoate
CID 141220667
(3-methyl-5-octadec-9-enoyloxypentyl) octadec-9-enoate
CID 91406374
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158
1-octadec-9-enoyloxybutyl octadec-9-enoate
CID 54119316
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] (E)-tetradec-9-enoate
CID 87726601
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate?
The IUPAC name of 2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate (CID 166045709) is 2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate.
What is the SMILES notation for 2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate?
The canonical SMILES for 2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OC(C)(C)CC(C)CCC.
What is the InChIKey of 2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate?
The InChIKey is SSPONLZEWLHBKB-PFONDFGASA-N. The full InChI is InChI=1S/C27H52O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(28)29-27(4,5)24-25(3)22-7-2/h14-15,25H,6-13,16-24H2,1-5H3/b15-14-.
What are the key properties of 2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate?
2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate has a molecular weight of 408.71 g/mol, XLogP of 9.17, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylheptan-2-yl (Z)-octadec-9-enoate is sourced from PubChem (CID 166045709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).