didodecyl 2-[(E)-icos-9-enyl]butanedioate

C48H92O4 — CID 101276969

IUPACdidodecyl 2-[(E)-icos-9-enyl]butanedioate
SMILESCCCCCCCCCC/C=C/CCCCCCCCC(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C48H92O4/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-36-39-42-46(48(50)52-44-41-38-35-32-21-18-15-12-9-6-3)45-47(49)51-43-40-37-34-31-20-17-14-11-8-5-2/h25-26,46H,4-24,27-45H2,1-3H3/b26-25+
InChIKeyOFQBFXWUVUMPPR-OCEACIFDSA-N
MW733.26 g/mol
LogP16.13
Rot. Bonds43

About didodecyl 2-[(E)-icos-9-enyl]butanedioate

didodecyl 2-[(E)-icos-9-enyl]butanedioate (PubChem CID 101276969) has the molecular formula C48H92O4 and a molecular weight of 733.26 g/mol. Its IUPAC name is didodecyl 2-[(E)-icos-9-enyl]butanedioate.

Molecular Properties

Compound Namedidodecyl 2-[(E)-icos-9-enyl]butanedioate
PubChem CID101276969
Molecular FormulaC48H92O4
Molecular Weight733.26 g/mol
Exact Mass732.70
IUPAC Namedidodecyl 2-[(E)-icos-9-enyl]butanedioate
SMILESCCCCCCCCCC/C=C/CCCCCCCCC(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C48H92O4/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-36-39-42-46(48(50)52-44-41-38-35-32-21-18-15-12-9-6-3)45-47(49)51-43-40-37-34-31-20-17-14-11-8-5-2/h25-26,46H,4-24,27-45H2,1-3H3/b26-25+
InChIKeyOFQBFXWUVUMPPR-OCEACIFDSA-N
XLogP16.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.26
LogP ≤ 516.13
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

ditridecyl 2-[(E)-icos-12-enyl]butanedioate
CID 101276991
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate
CID 101277027
didodecyl 2-[(E)-henicos-14-enyl]butanedioate
CID 101277012
ditridecyl 2-[(E)-henicos-15-enyl]butanedioate
CID 101277033
ditridecyl 2-[(E)-icos-4-enyl]butanedioate
CID 101276983
tris(octadec-9-enyl) propane-1,2,3-tricarboxylate
CID 57200988
dodecyl (Z)-2-octyloctadec-9-enoate
CID 11192280
octyl (Z)-2-dodecyloctadec-9-enoate
CID 154635313
3-O-heptadeca-8,11-dienyl 2-O-heptadec-8-enyl 1-O-pentadecyl propane-1,2,3-tricarboxylate
CID 5239431
dipropyl 2-heptylbutanedioate
CID 174805118
octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate
CID 101280013
octyl (E)-3-(dioctylcarbamoyl)tritetracont-23-enoate
CID 101280053

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-[(E)-icos-9-enyl]butanedioate?
The IUPAC name of didodecyl 2-[(E)-icos-9-enyl]butanedioate (CID 101276969) is didodecyl 2-[(E)-icos-9-enyl]butanedioate.
What is the SMILES notation for didodecyl 2-[(E)-icos-9-enyl]butanedioate?
The canonical SMILES for didodecyl 2-[(E)-icos-9-enyl]butanedioate is CCCCCCCCCC/C=C/CCCCCCCCC(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl 2-[(E)-icos-9-enyl]butanedioate?
The InChIKey is OFQBFXWUVUMPPR-OCEACIFDSA-N. The full InChI is InChI=1S/C48H92O4/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-36-39-42-46(48(50)52-44-41-38-35-32-21-18-15-12-9-6-3)45-47(49)51-43-40-37-34-31-20-17-14-11-8-5-2/h25-26,46H,4-24,27-45H2,1-3H3/b26-25+.
What are the key properties of didodecyl 2-[(E)-icos-9-enyl]butanedioate?
didodecyl 2-[(E)-icos-9-enyl]butanedioate has a molecular weight of 733.26 g/mol, XLogP of 16.13, 43 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-[(E)-icos-9-enyl]butanedioate is sourced from PubChem (CID 101276969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).