didodecyl 2-[(E)-henicos-14-enyl]butanedioate

C49H94O4 — CID 101277012

IUPACdidodecyl 2-[(E)-henicos-14-enyl]butanedioate
SMILESCCCCCC/C=C/CCCCCCCCCCCCCC(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C49H94O4/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-34-37-40-43-47(49(51)53-45-42-39-36-33-21-18-15-12-9-6-3)46-48(50)52-44-41-38-35-32-20-17-14-11-8-5-2/h19,22,47H,4-18,20-21,23-46H2,1-3H3/b22-19+
InChIKeyYNIURHBQSVQWMX-ZBJSNUHESA-N
MW747.29 g/mol
LogP16.52
Rot. Bonds44

About didodecyl 2-[(E)-henicos-14-enyl]butanedioate

didodecyl 2-[(E)-henicos-14-enyl]butanedioate (PubChem CID 101277012) has the molecular formula C49H94O4 and a molecular weight of 747.29 g/mol. Its IUPAC name is didodecyl 2-[(E)-henicos-14-enyl]butanedioate.

Molecular Properties

Compound Namedidodecyl 2-[(E)-henicos-14-enyl]butanedioate
PubChem CID101277012
Molecular FormulaC49H94O4
Molecular Weight747.29 g/mol
Exact Mass746.72
IUPAC Namedidodecyl 2-[(E)-henicos-14-enyl]butanedioate
SMILESCCCCCC/C=C/CCCCCCCCCCCCCC(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC
InChIInChI=1S/C49H94O4/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-34-37-40-43-47(49(51)53-45-42-39-36-33-21-18-15-12-9-6-3)46-48(50)52-44-41-38-35-32-20-17-14-11-8-5-2/h19,22,47H,4-18,20-21,23-46H2,1-3H3/b22-19+
InChIKeyYNIURHBQSVQWMX-ZBJSNUHESA-N
XLogP16.52
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds44
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.29
LogP ≤ 516.52
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)-icos-9-enyl]butanedioate
CID 101276969
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)-3-(dioctylcarbamoyl)tritetracont-23-enoate
CID 101280053
octyl (E)-2-[2-(dioctylamino)-2-oxoethyl]dotetracont-21-enoate
CID 101280013

Frequently Asked Questions

What is the IUPAC name of didodecyl 2-[(E)-henicos-14-enyl]butanedioate?
The IUPAC name of didodecyl 2-[(E)-henicos-14-enyl]butanedioate (CID 101277012) is didodecyl 2-[(E)-henicos-14-enyl]butanedioate.
What is the SMILES notation for didodecyl 2-[(E)-henicos-14-enyl]butanedioate?
The canonical SMILES for didodecyl 2-[(E)-henicos-14-enyl]butanedioate is CCCCCC/C=C/CCCCCCCCCCCCCC(CC(=O)OCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCC.
What is the InChIKey of didodecyl 2-[(E)-henicos-14-enyl]butanedioate?
The InChIKey is YNIURHBQSVQWMX-ZBJSNUHESA-N. The full InChI is InChI=1S/C49H94O4/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-31-34-37-40-43-47(49(51)53-45-42-39-36-33-21-18-15-12-9-6-3)46-48(50)52-44-41-38-35-32-20-17-14-11-8-5-2/h19,22,47H,4-18,20-21,23-46H2,1-3H3/b22-19+.
What are the key properties of didodecyl 2-[(E)-henicos-14-enyl]butanedioate?
didodecyl 2-[(E)-henicos-14-enyl]butanedioate has a molecular weight of 747.29 g/mol, XLogP of 16.52, 44 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for didodecyl 2-[(E)-henicos-14-enyl]butanedioate is sourced from PubChem (CID 101277012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).