2-O-cyclobutyl 1-O-tridecyl oxalate

C19H34O4 — CID 6420623

IUPAC2-O-cyclobutyl 1-O-tridecyl oxalate
SMILESCCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-18(20)19(21)23-17-14-13-15-17/h17H,2-16H2,1H3
InChIKeyPEQWXHAQGOIBCE-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.94
Rot. Bonds13

About 2-O-cyclobutyl 1-O-tridecyl oxalate

2-O-cyclobutyl 1-O-tridecyl oxalate (PubChem CID 6420623) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-O-cyclobutyl 1-O-tridecyl oxalate.

Molecular Properties

Compound Name2-O-cyclobutyl 1-O-tridecyl oxalate
PubChem CID6420623
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name2-O-cyclobutyl 1-O-tridecyl oxalate
SMILESCCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1
InChIInChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-18(20)19(21)23-17-14-13-15-17/h17H,2-16H2,1H3
InChIKeyPEQWXHAQGOIBCE-UHFFFAOYSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.94
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

2-O-cyclohexyl 1-O-hexyl oxalate
CID 6421307
ditridecyl oxalate
CID 18377796
4-O-cycloheptyl 1-O-octadecyl butanedioate
CID 91710592
4-O-cyclobutyl 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740373
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
1-O-cyclopropyl 3-O-pentyl cyclohexane-1,3-dicarboxylate
CID 150741922
cyclobutyl pentadecanoate
CID 46229794
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
hexyl 2-(cyclopentylamino)-2-oxoacetate
CID 6421015
cyclohexyl 2,3-dihydroxypropanoate;hexyl 2,3-dihydroxypropanoate
CID 166679999
cyclohexyl 2-methylprop-2-enoate;cyclohexyl prop-2-enoate;hexyl prop-2-enoate
CID 118666735

Frequently Asked Questions

What is the IUPAC name of 2-O-cyclobutyl 1-O-tridecyl oxalate?
The IUPAC name of 2-O-cyclobutyl 1-O-tridecyl oxalate (CID 6420623) is 2-O-cyclobutyl 1-O-tridecyl oxalate.
What is the SMILES notation for 2-O-cyclobutyl 1-O-tridecyl oxalate?
The canonical SMILES for 2-O-cyclobutyl 1-O-tridecyl oxalate is CCCCCCCCCCCCCOC(=O)C(=O)OC1CCC1.
What is the InChIKey of 2-O-cyclobutyl 1-O-tridecyl oxalate?
The InChIKey is PEQWXHAQGOIBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-16-22-18(20)19(21)23-17-14-13-15-17/h17H,2-16H2,1H3.
What are the key properties of 2-O-cyclobutyl 1-O-tridecyl oxalate?
2-O-cyclobutyl 1-O-tridecyl oxalate has a molecular weight of 326.48 g/mol, XLogP of 4.94, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-cyclobutyl 1-O-tridecyl oxalate is sourced from PubChem (CID 6420623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).