bis(1-chloropentyl) 2-hydroxybutanedioate

C14H24Cl2O5 — CID 174547129

IUPACbis(1-chloropentyl) 2-hydroxybutanedioate
SMILESCCCCC(Cl)OC(=O)CC(O)C(=O)OC(Cl)CCCC
InChIInChI=1S/C14H24Cl2O5/c1-3-5-7-11(15)20-13(18)9-10(17)14(19)21-12(16)8-6-4-2/h10-12,17H,3-9H2,1-2H3
InChIKeyJOCFFGQASAOYIT-UHFFFAOYSA-N
MW343.25 g/mol
LogP3.33
Rot. Bonds11

About bis(1-chloropentyl) 2-hydroxybutanedioate

bis(1-chloropentyl) 2-hydroxybutanedioate (PubChem CID 174547129) has the molecular formula C14H24Cl2O5 and a molecular weight of 343.25 g/mol. Its IUPAC name is bis(1-chloropentyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(1-chloropentyl) 2-hydroxybutanedioate
PubChem CID174547129
Molecular FormulaC14H24Cl2O5
Molecular Weight343.25 g/mol
Exact Mass342.10
IUPAC Namebis(1-chloropentyl) 2-hydroxybutanedioate
SMILESCCCCC(Cl)OC(=O)CC(O)C(=O)OC(Cl)CCCC
InChIInChI=1S/C14H24Cl2O5/c1-3-5-7-11(15)20-13(18)9-10(17)14(19)21-12(16)8-6-4-2/h10-12,17H,3-9H2,1-2H3
InChIKeyJOCFFGQASAOYIT-UHFFFAOYSA-N
XLogP3.33
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.25
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-chloropentyl 2-aminoacetate
CID 155272437
3-O-(1-chloropentyl) 1-O-ethyl propanedioate
CID 174303484
bis(1-chloropentyl) dodecanedioate
CID 174646222
4-O-ethyl 1-O-hexan-2-yl 2-hydroxybutanedioate
CID 174961620
ditetradecan-3-yl 2-hydroxybutanedioate
CID 142738536
1-chloropentyl 2-methylprop-2-enoate
CID 174740582
1-chloropentyl (2S)-2-(dodecanoylamino)propanoate
CID 175008966
1-chlorooctyl methyl carbonate
CID 88749433
3-hydroxy-4-octan-4-yloxy-4-oxobutanoic acid
CID 87216628
bis(1-chloropentyl) cyclobutane-1,1-dicarboxylate
CID 174336108
1-chloropentyl cyclopentanecarboxylate
CID 174299638
diethyl 2-hydroxybutanedioate;diethyl propanedioate
CID 174923020

Frequently Asked Questions

What is the IUPAC name of bis(1-chloropentyl) 2-hydroxybutanedioate?
The IUPAC name of bis(1-chloropentyl) 2-hydroxybutanedioate (CID 174547129) is bis(1-chloropentyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(1-chloropentyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(1-chloropentyl) 2-hydroxybutanedioate is CCCCC(Cl)OC(=O)CC(O)C(=O)OC(Cl)CCCC.
What is the InChIKey of bis(1-chloropentyl) 2-hydroxybutanedioate?
The InChIKey is JOCFFGQASAOYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24Cl2O5/c1-3-5-7-11(15)20-13(18)9-10(17)14(19)21-12(16)8-6-4-2/h10-12,17H,3-9H2,1-2H3.
What are the key properties of bis(1-chloropentyl) 2-hydroxybutanedioate?
bis(1-chloropentyl) 2-hydroxybutanedioate has a molecular weight of 343.25 g/mol, XLogP of 3.33, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-chloropentyl) 2-hydroxybutanedioate is sourced from PubChem (CID 174547129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).