2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate

C48H92O4 — CID 88516259

IUPAC2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C26H50O2.C22H42O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h14-15H,3-13,16-25H2,1-2H3;11-12,21H,4-10,13-20H2,1-3H3/b15-14-;12-11-
InChIKeyZRHHZFOUWQTGPJ-BWQVBTMBSA-N
MW733.26 g/mol
LogP16.15
Rot. Bonds39

About 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate

2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate (PubChem CID 88516259) has the molecular formula C48H92O4 and a molecular weight of 733.26 g/mol. Its IUPAC name is 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate.

Molecular Properties

Compound Name2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
PubChem CID88516259
Molecular FormulaC48H92O4
Molecular Weight733.26 g/mol
Exact Mass732.70
IUPAC Name2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC
InChIInChI=1S/C26H50O2.C22H42O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h14-15H,3-13,16-25H2,1-2H3;11-12,21H,4-10,13-20H2,1-3H3/b15-14-;12-11-
InChIKeyZRHHZFOUWQTGPJ-BWQVBTMBSA-N
XLogP16.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.26
LogP ≤ 516.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate with MolForge

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Related Compounds

1-O-[(E)-dec-4-enyl] 10-O-(2-methylpropyl) decanedioate
CID 91742530
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
hexadec-7-enyl tetracosanoate
CID 170849358
tetradecyl hexadec-9-enoate
CID 537017
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
pentacosyl icos-13-enoate
CID 166098592

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate?
The IUPAC name of 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate (CID 88516259) is 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate.
What is the SMILES notation for 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate?
The canonical SMILES for 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=O)OCC(C)C.CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCCCCC.
What is the InChIKey of 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate?
The InChIKey is ZRHHZFOUWQTGPJ-BWQVBTMBSA-N. The full InChI is InChI=1S/C26H50O2.C22H42O2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(23)24-20-21(2)3/h14-15H,3-13,16-25H2,1-2H3;11-12,21H,4-10,13-20H2,1-3H3/b15-14-;12-11-.
What are the key properties of 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate?
2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate has a molecular weight of 733.26 g/mol, XLogP of 16.15, 39 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (Z)-octadec-9-enoate;octyl (Z)-octadec-9-enoate is sourced from PubChem (CID 88516259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).