(E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol

C11H13ClO2 — CID 11287323

IUPAC(E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol
SMILESC[C@](O)(/C=C/c1ccccc1Cl)CO
InChIInChI=1S/C11H13ClO2/c1-11(14,8-13)7-6-9-4-2-3-5-10(9)12/h2-7,13-14H,8H2,1H3/b7-6+/t11-/m0/s1
InChIKeyNATQVHMARORLKX-MLRMMBSGSA-N
MW212.68 g/mol
LogP2.10
Rot. Bonds3

About (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol

(E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol (PubChem CID 11287323) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol.

Molecular Properties

Compound Name(E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol
PubChem CID11287323
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name(E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol
SMILESC[C@](O)(/C=C/c1ccccc1Cl)CO
InChIInChI=1S/C11H13ClO2/c1-11(14,8-13)7-6-9-4-2-3-5-10(9)12/h2-7,13-14H,8H2,1H3/b7-6+/t11-/m0/s1
InChIKeyNATQVHMARORLKX-MLRMMBSGSA-N
XLogP2.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(Z)-4-(2-chlorophenyl)but-3-en-2-one
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Frequently Asked Questions

What is the IUPAC name of (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol?
The IUPAC name of (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol (CID 11287323) is (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol.
What is the SMILES notation for (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol?
The canonical SMILES for (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol is C[C@](O)(/C=C/c1ccccc1Cl)CO.
What is the InChIKey of (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol?
The InChIKey is NATQVHMARORLKX-MLRMMBSGSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-11(14,8-13)7-6-9-4-2-3-5-10(9)12/h2-7,13-14H,8H2,1H3/b7-6+/t11-/m0/s1.
What are the key properties of (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol?
(E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol has a molecular weight of 212.68 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-4-(2-chlorophenyl)-2-methylbut-3-ene-1,2-diol is sourced from PubChem (CID 11287323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).