2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol

C14H21ClO2 — CID 10956203

IUPAC2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(C)C(O)(CO)CCc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClO2/c1-13(2,3)14(17,10-16)9-8-11-4-6-12(15)7-5-11/h4-7,16-17H,8-10H2,1-3H3
InChIKeyGZKDHECYYHYNFP-UHFFFAOYSA-N
MW256.77 g/mol
LogP3.04
Rot. Bonds4

About 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol

2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol (PubChem CID 10956203) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol
PubChem CID10956203
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol
SMILESCC(C)(C)C(O)(CO)CCc1ccc(Cl)cc1
InChIInChI=1S/C14H21ClO2/c1-13(2,3)14(17,10-16)9-8-11-4-6-12(15)7-5-11/h4-7,16-17H,8-10H2,1-3H3
InChIKeyGZKDHECYYHYNFP-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 53925853
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CID 60792572
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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol (CID 10956203) is 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol is CC(C)(C)C(O)(CO)CCc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol?
The InChIKey is GZKDHECYYHYNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-13(2,3)14(17,10-16)9-8-11-4-6-12(15)7-5-11/h4-7,16-17H,8-10H2,1-3H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol?
2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol has a molecular weight of 256.77 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutane-1,2-diol is sourced from PubChem (CID 10956203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).