4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol

C9H16Cl2O4 — CID 70638651

IUPAC4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol
SMILESOCC(O)CC(Cl)C1OCC(CCCl)O1
InChIInChI=1S/C9H16Cl2O4/c10-2-1-7-5-14-9(15-7)8(11)3-6(13)4-12/h6-9,12-13H,1-5H2
InChIKeyZSYXYJIKSFKHDX-UHFFFAOYSA-N
MW259.13 g/mol
LogP0.71
Rot. Bonds6

About 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol

4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol (PubChem CID 70638651) has the molecular formula C9H16Cl2O4 and a molecular weight of 259.13 g/mol. Its IUPAC name is 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol.

Molecular Properties

Compound Name4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol
PubChem CID70638651
Molecular FormulaC9H16Cl2O4
Molecular Weight259.13 g/mol
Exact Mass258.04
IUPAC Name4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol
SMILESOCC(O)CC(Cl)C1OCC(CCCl)O1
InChIInChI=1S/C9H16Cl2O4/c10-2-1-7-5-14-9(15-7)8(11)3-6(13)4-12/h6-9,12-13H,1-5H2
InChIKeyZSYXYJIKSFKHDX-UHFFFAOYSA-N
XLogP0.71
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)oxirane;3-(2,3-dihydroxypropylperoxy)propane-1,2-diol
CID 174844944
1-[4-(hydroxymethyl)-1,3-dioxolan-2-yl]ethane-1,2-diol
CID 130122273
2-(oxiran-2-ylmethoxymethyl)oxirane;bis(propane-1,2,3-triol)
CID 23284067
1-chloro-3-(oxiran-2-yl)propan-2-ol
CID 24755102
1,5-bis(oxiran-2-yl)pentan-3-ol
CID 20657102
disodium;bis(butane-1,2-diol);3-chloropropane-1,2-diol;oxiran-2-ylmethanol;chloride;hydroxide;hydrate
CID 157465590
[(2R,4S)-2-[(1S)-1-iodoethyl]-1,3-dioxolan-4-yl]methanol
CID 76963279
2-chloro-2-(1,3-dioxolan-2-yl)ethanol
CID 82254004
2-chloroethanol;propane-1,2,3-triol
CID 159289290
1-(4-hydroxy-1,3-dioxolan-2-yl)ethane-1,2-diol
CID 143713808
2-(chloro(113C)methyl)(2,3-13C2)oxirane
CID 76973011
2-(oxiran-2-ylmethoxymethyl)oxirane;propane-1,2,3-triol;prop-2-enoic acid
CID 87308425

Frequently Asked Questions

What is the IUPAC name of 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol?
The IUPAC name of 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol (CID 70638651) is 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol.
What is the SMILES notation for 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol?
The canonical SMILES for 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol is OCC(O)CC(Cl)C1OCC(CCCl)O1.
What is the InChIKey of 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol?
The InChIKey is ZSYXYJIKSFKHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl2O4/c10-2-1-7-5-14-9(15-7)8(11)3-6(13)4-12/h6-9,12-13H,1-5H2.
What are the key properties of 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol?
4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol has a molecular weight of 259.13 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-4-[4-(2-chloroethyl)-1,3-dioxolan-2-yl]butane-1,2-diol is sourced from PubChem (CID 70638651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).