2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol

C10H21ClO2 — CID 141415271

IUPAC2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol
SMILESCC(C)(C)CC(O)C(CO)CCCl
InChIInChI=1S/C10H21ClO2/c1-10(2,3)6-9(13)8(7-12)4-5-11/h8-9,12-13H,4-7H2,1-3H3
InChIKeyWICZSDMAGPNQIU-UHFFFAOYSA-N
MW208.73 g/mol
LogP2.02
Rot. Bonds5

About 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol

2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol (PubChem CID 141415271) has the molecular formula C10H21ClO2 and a molecular weight of 208.73 g/mol. Its IUPAC name is 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol.

Molecular Properties

Compound Name2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol
PubChem CID141415271
Molecular FormulaC10H21ClO2
Molecular Weight208.73 g/mol
Exact Mass208.12
IUPAC Name2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol
SMILESCC(C)(C)CC(O)C(CO)CCCl
InChIInChI=1S/C10H21ClO2/c1-10(2,3)6-9(13)8(7-12)4-5-11/h8-9,12-13H,4-7H2,1-3H3
InChIKeyWICZSDMAGPNQIU-UHFFFAOYSA-N
XLogP2.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.73
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(2R,3S,4R)-2,6,6-trimethylheptane-1,3,4-triol
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(3R)-2,5,5-trimethylhexan-3-ol
CID 167343865
(2S,3R,4S,5R)-7,7-dimethyloctane-2,3,4,5-tetrol
CID 58202019
2-(2,2-dimethylpropyl)butane-1,4-diol
CID 140997808
2-amino-6,8,8-trimethylnonane-1,3-diol
CID 154946072
5,5-dimethyl-2-propan-2-ylhexan-1-ol
CID 66057517
4,4-dimethyl-2-propylpentan-1-ol
CID 87272554
(2R)-4,4-dimethylpentan-2-ol
CID 7014873
[(2R)-1-hydroxy-4,4-dimethylpentan-2-yl]azanium
CID 140963975
3-hydroxy-5,5-dimethyl-2-propylhexanoic acid
CID 83043371

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol?
The IUPAC name of 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol (CID 141415271) is 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol.
What is the SMILES notation for 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol?
The canonical SMILES for 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol is CC(C)(C)CC(O)C(CO)CCCl.
What is the InChIKey of 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol?
The InChIKey is WICZSDMAGPNQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21ClO2/c1-10(2,3)6-9(13)8(7-12)4-5-11/h8-9,12-13H,4-7H2,1-3H3.
What are the key properties of 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol?
2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol has a molecular weight of 208.73 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroethyl)-5,5-dimethylhexane-1,3-diol is sourced from PubChem (CID 141415271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).