ditridecyl 2-[(E)-henicos-9-enyl]butanedioate

C51H98O4 — CID 101277027

IUPACditridecyl 2-[(E)-henicos-9-enyl]butanedioate
SMILESCCCCCCCCCCC/C=C/CCCCCCCCC(CC(=O)OCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C51H98O4/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-36-39-42-45-49(51(53)55-47-44-41-38-35-32-21-18-15-12-9-6-3)48-50(52)54-46-43-40-37-34-31-20-17-14-11-8-5-2/h26-27,49H,4-25,28-48H2,1-3H3/b27-26+
InChIKeySVMGCJUAZHONHX-CYYJNZCTSA-N
MW775.34 g/mol
LogP17.30
Rot. Bonds46

About ditridecyl 2-[(E)-henicos-9-enyl]butanedioate

ditridecyl 2-[(E)-henicos-9-enyl]butanedioate (PubChem CID 101277027) has the molecular formula C51H98O4 and a molecular weight of 775.34 g/mol. Its IUPAC name is ditridecyl 2-[(E)-henicos-9-enyl]butanedioate.

Molecular Properties

Compound Nameditridecyl 2-[(E)-henicos-9-enyl]butanedioate
PubChem CID101277027
Molecular FormulaC51H98O4
Molecular Weight775.34 g/mol
Exact Mass774.75
IUPAC Nameditridecyl 2-[(E)-henicos-9-enyl]butanedioate
SMILESCCCCCCCCCCC/C=C/CCCCCCCCC(CC(=O)OCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C51H98O4/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-36-39-42-45-49(51(53)55-47-44-41-38-35-32-21-18-15-12-9-6-3)48-50(52)54-46-43-40-37-34-31-20-17-14-11-8-5-2/h26-27,49H,4-25,28-48H2,1-3H3/b27-26+
InChIKeySVMGCJUAZHONHX-CYYJNZCTSA-N
XLogP17.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.34
LogP ≤ 517.30
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
didodecyl 2-[(E)-icos-9-enyl]butanedioate
CID 101276969
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 ditridecyl 2-[(E)-henicos-9-enyl]butanedioate?
The IUPAC name of ditridecyl 2-[(E)-henicos-9-enyl]butanedioate (CID 101277027) is ditridecyl 2-[(E)-henicos-9-enyl]butanedioate.
What is the SMILES notation for ditridecyl 2-[(E)-henicos-9-enyl]butanedioate?
The canonical SMILES for ditridecyl 2-[(E)-henicos-9-enyl]butanedioate is CCCCCCCCCCC/C=C/CCCCCCCCC(CC(=O)OCCCCCCCCCCCCC)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of ditridecyl 2-[(E)-henicos-9-enyl]butanedioate?
The InChIKey is SVMGCJUAZHONHX-CYYJNZCTSA-N. The full InChI is InChI=1S/C51H98O4/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-29-30-33-36-39-42-45-49(51(53)55-47-44-41-38-35-32-21-18-15-12-9-6-3)48-50(52)54-46-43-40-37-34-31-20-17-14-11-8-5-2/h26-27,49H,4-25,28-48H2,1-3H3/b27-26+.
What are the key properties of ditridecyl 2-[(E)-henicos-9-enyl]butanedioate?
ditridecyl 2-[(E)-henicos-9-enyl]butanedioate has a molecular weight of 775.34 g/mol, XLogP of 17.30, 46 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecyl 2-[(E)-henicos-9-enyl]butanedioate is sourced from PubChem (CID 101277027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).