bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate

C32H60O4 — CID 121388128

IUPACbis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate
SMILESCC(C)CCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCCCCC(C)C)CCC1
InChIInChI=1S/C32H60O4/c1-28(2)22-17-13-9-5-7-11-15-19-26-35-30(33)32(24-21-25-32)31(34)36-27-20-16-12-8-6-10-14-18-23-29(3)4/h28-29H,5-27H2,1-4H3
InChIKeySUNYHMPQYBHKAC-UHFFFAOYSA-N
MW508.83 g/mol
LogP9.58
Rot. Bonds24

About bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate

bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate (PubChem CID 121388128) has the molecular formula C32H60O4 and a molecular weight of 508.83 g/mol. Its IUPAC name is bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate
PubChem CID121388128
Molecular FormulaC32H60O4
Molecular Weight508.83 g/mol
Exact Mass508.45
IUPAC Namebis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate
SMILESCC(C)CCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCCCCC(C)C)CCC1
InChIInChI=1S/C32H60O4/c1-28(2)22-17-13-9-5-7-11-15-19-26-35-30(33)32(24-21-25-32)31(34)36-27-20-16-12-8-6-10-14-18-23-29(3)4/h28-29H,5-27H2,1-4H3
InChIKeySUNYHMPQYBHKAC-UHFFFAOYSA-N
XLogP9.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-methylpentyl 1-aminocyclobutane-1-carboxylate
CID 81160956
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
bis(8-methylnonyl) carbonate
CID 23302119
bis(14-methylpentadecyl) oxalate
CID 88541014
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
16-methylheptadecyl carbamate
CID 175072884
14-methylpentadecyl carbamate
CID 175375850
6-methylheptyl acetate
CID 175958030
bis(6-methylheptyl) 2,3-dihydroxybutanedioate
CID 87505003

Frequently Asked Questions

What is the IUPAC name of bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate?
The IUPAC name of bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate (CID 121388128) is bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate?
The canonical SMILES for bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate is CC(C)CCCCCCCCCCOC(=O)C1(C(=O)OCCCCCCCCCCC(C)C)CCC1.
What is the InChIKey of bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate?
The InChIKey is SUNYHMPQYBHKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60O4/c1-28(2)22-17-13-9-5-7-11-15-19-26-35-30(33)32(24-21-25-32)31(34)36-27-20-16-12-8-6-10-14-18-23-29(3)4/h28-29H,5-27H2,1-4H3.
What are the key properties of bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate?
bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate has a molecular weight of 508.83 g/mol, XLogP of 9.58, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(11-methyldodecyl) cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 121388128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).