bis(2-propylheptyl) (E)-octadec-9-enedioate

C38H72O4 — CID 138606759

IUPACbis(2-propylheptyl) (E)-octadec-9-enedioate
SMILESCCCCCC(CCC)COC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OCC(CCC)CCCCC
InChIInChI=1S/C38H72O4/c1-5-9-23-29-35(27-7-3)33-41-37(39)31-25-21-19-17-15-13-11-12-14-16-18-20-22-26-32-38(40)42-34-36(28-8-4)30-24-10-6-2/h11-12,35-36H,5-10,13-34H2,1-4H3/b12-11+
InChIKeyUMXVBAOASUPOCK-VAWYXSNFSA-N
MW592.99 g/mol
LogP12.08
Rot. Bonds32

About bis(2-propylheptyl) (E)-octadec-9-enedioate

bis(2-propylheptyl) (E)-octadec-9-enedioate (PubChem CID 138606759) has the molecular formula C38H72O4 and a molecular weight of 592.99 g/mol. Its IUPAC name is bis(2-propylheptyl) (E)-octadec-9-enedioate.

Molecular Properties

Compound Namebis(2-propylheptyl) (E)-octadec-9-enedioate
PubChem CID138606759
Molecular FormulaC38H72O4
Molecular Weight592.99 g/mol
Exact Mass592.54
IUPAC Namebis(2-propylheptyl) (E)-octadec-9-enedioate
SMILESCCCCCC(CCC)COC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OCC(CCC)CCCCC
InChIInChI=1S/C38H72O4/c1-5-9-23-29-35(27-7-3)33-41-37(39)31-25-21-19-17-15-13-11-12-14-16-18-20-22-26-32-38(40)42-34-36(28-8-4)30-24-10-6-2/h11-12,35-36H,5-10,13-34H2,1-4H3/b12-11+
InChIKeyUMXVBAOASUPOCK-VAWYXSNFSA-N
XLogP12.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.99
LogP ≤ 512.08
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'}

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Related Compounds

[(2S)-2-octyldodecyl] (Z)-octadec-9-enoate
CID 76959706
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
[3-hydroxy-2-(hydroxymethyl)propyl] (Z)-hexadec-9-enoate
CID 172639333
2-hexyldecyl 8-aminooctadecanoate
CID 169107507
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
2-hexyldecyl 10-oxopentadecanoate
CID 166099215
2-ethylhexyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87553559
2-methylhexyl (Z)-octadec-9-enoate
CID 141301158

Frequently Asked Questions

What is the IUPAC name of bis(2-propylheptyl) (E)-octadec-9-enedioate?
The IUPAC name of bis(2-propylheptyl) (E)-octadec-9-enedioate (CID 138606759) is bis(2-propylheptyl) (E)-octadec-9-enedioate.
What is the SMILES notation for bis(2-propylheptyl) (E)-octadec-9-enedioate?
The canonical SMILES for bis(2-propylheptyl) (E)-octadec-9-enedioate is CCCCCC(CCC)COC(=O)CCCCCCC/C=C/CCCCCCCC(=O)OCC(CCC)CCCCC.
What is the InChIKey of bis(2-propylheptyl) (E)-octadec-9-enedioate?
The InChIKey is UMXVBAOASUPOCK-VAWYXSNFSA-N. The full InChI is InChI=1S/C38H72O4/c1-5-9-23-29-35(27-7-3)33-41-37(39)31-25-21-19-17-15-13-11-12-14-16-18-20-22-26-32-38(40)42-34-36(28-8-4)30-24-10-6-2/h11-12,35-36H,5-10,13-34H2,1-4H3/b12-11+.
What are the key properties of bis(2-propylheptyl) (E)-octadec-9-enedioate?
bis(2-propylheptyl) (E)-octadec-9-enedioate has a molecular weight of 592.99 g/mol, XLogP of 12.08, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propylheptyl) (E)-octadec-9-enedioate is sourced from PubChem (CID 138606759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).