ditridecyl oxalate

C28H54O4 — CID 18377796

IUPACditridecyl oxalate
SMILESCCCCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-27(29)28(30)32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyHMWRVIKTMBOCPI-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.69
Rot. Bonds24

About ditridecyl oxalate

ditridecyl oxalate (PubChem CID 18377796) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is ditridecyl oxalate.

Molecular Properties

Compound Nameditridecyl oxalate
PubChem CID18377796
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Nameditridecyl oxalate
SMILESCCCCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCCCC
InChIInChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-27(29)28(30)32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3
InChIKeyHMWRVIKTMBOCPI-UHFFFAOYSA-N
XLogP8.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dioctyl 2,3-dimethylbut-2-enedioate
CID 173381299
sodium;2-O-amino 1-O-dodecyl oxalate;hydride
CID 174526441
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
potassium 2-nonoxy-2-oxoacetate
CID 102118471
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
dipentyl (Z)-2,3-dimethylbut-2-enedioate
CID 175563283
dioctyl 2-hexyl-3-pentylbut-2-enedioate
CID 173381327
dioctyl 2-heptyl-3-octylbut-2-enedioate
CID 173381356
octatetracontyl 2-methylprop-2-enoate
CID 141233444
dioctyl (Z)-2,3-dioctylbut-2-enedioate;stannane
CID 173164336
dioctyl (Z)-2,3-dibutylbut-2-enedioate
CID 87922304

Frequently Asked Questions

What is the IUPAC name of ditridecyl oxalate?
The IUPAC name of ditridecyl oxalate (CID 18377796) is ditridecyl oxalate.
What is the SMILES notation for ditridecyl oxalate?
The canonical SMILES for ditridecyl oxalate is CCCCCCCCCCCCCOC(=O)C(=O)OCCCCCCCCCCCCC.
What is the InChIKey of ditridecyl oxalate?
The InChIKey is HMWRVIKTMBOCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-31-27(29)28(30)32-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-26H2,1-2H3.
What are the key properties of ditridecyl oxalate?
ditridecyl oxalate has a molecular weight of 454.74 g/mol, XLogP of 8.69, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditridecyl oxalate is sourced from PubChem (CID 18377796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).