bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate

C16H26Cl2O4 — CID 174336108

IUPACbis(1-chloropentyl) cyclobutane-1,1-dicarboxylate
SMILESCCCCC(Cl)OC(=O)C1(C(=O)OC(Cl)CCCC)CCC1
InChIInChI=1S/C16H26Cl2O4/c1-3-5-8-12(17)21-14(19)16(10-7-11-16)15(20)22-13(18)9-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyOKIUFDAWKFWHCY-UHFFFAOYSA-N
MW353.29 g/mol
LogP4.75
Rot. Bonds10

About bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate

bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate (PubChem CID 174336108) has the molecular formula C16H26Cl2O4 and a molecular weight of 353.29 g/mol. Its IUPAC name is bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate.

Molecular Properties

Compound Namebis(1-chloropentyl) cyclobutane-1,1-dicarboxylate
PubChem CID174336108
Molecular FormulaC16H26Cl2O4
Molecular Weight353.29 g/mol
Exact Mass352.12
IUPAC Namebis(1-chloropentyl) cyclobutane-1,1-dicarboxylate
SMILESCCCCC(Cl)OC(=O)C1(C(=O)OC(Cl)CCCC)CCC1
InChIInChI=1S/C16H26Cl2O4/c1-3-5-8-12(17)21-14(19)16(10-7-11-16)15(20)22-13(18)9-6-4-2/h12-13H,3-11H2,1-2H3
InChIKeyOKIUFDAWKFWHCY-UHFFFAOYSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-chloropentyl 2-methylprop-2-enoate
CID 174740582
1-chloropentyl cyclopentanecarboxylate
CID 174299638
1-chloropentyl 2-aminoacetate
CID 155272437
bis(1-chloropentyl) dodecanedioate
CID 174646222
3-O-(1-chloropentyl) 1-O-ethyl propanedioate
CID 174303484
1-adamantyl 1-chloropentyl carbonate
CID 134880861
1-chlorooctyl methyl carbonate
CID 88749433
bis(1-chloropentyl) 2-hydroxybutanedioate
CID 174547129
1-chlorohexadecyl cyclohexanecarboxylate
CID 172567002
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
[(2R)-hexan-2-yl] carbonochloridate
CID 124629804

Frequently Asked Questions

What is the IUPAC name of bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate?
The IUPAC name of bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate (CID 174336108) is bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate.
What is the SMILES notation for bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate?
The canonical SMILES for bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate is CCCCC(Cl)OC(=O)C1(C(=O)OC(Cl)CCCC)CCC1.
What is the InChIKey of bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate?
The InChIKey is OKIUFDAWKFWHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26Cl2O4/c1-3-5-8-12(17)21-14(19)16(10-7-11-16)15(20)22-13(18)9-6-4-2/h12-13H,3-11H2,1-2H3.
What are the key properties of bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate?
bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate has a molecular weight of 353.29 g/mol, XLogP of 4.75, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate is sourced from PubChem (CID 174336108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).