(1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol

C12H21ClO — CID 11138532

IUPAC(1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol
SMILESC=C[C@H](CCCl)[C@H](O)C1CCCCC1
InChIInChI=1S/C12H21ClO/c1-2-10(8-9-13)12(14)11-6-4-3-5-7-11/h2,10-12,14H,1,3-9H2/t10-,12+/m1/s1
InChIKeyFASYGEDSTJHERT-PWSUYJOCSA-N
MW216.75 g/mol
LogP3.36
Rot. Bonds5

About (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol

(1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol (PubChem CID 11138532) has the molecular formula C12H21ClO and a molecular weight of 216.75 g/mol. Its IUPAC name is (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol
PubChem CID11138532
Molecular FormulaC12H21ClO
Molecular Weight216.75 g/mol
Exact Mass216.13
IUPAC Name(1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol
SMILESC=C[C@H](CCCl)[C@H](O)C1CCCCC1
InChIInChI=1S/C12H21ClO/c1-2-10(8-9-13)12(14)11-6-4-3-5-7-11/h2,10-12,14H,1,3-9H2/t10-,12+/m1/s1
InChIKeyFASYGEDSTJHERT-PWSUYJOCSA-N
XLogP3.36
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.75
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol?
The IUPAC name of (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol (CID 11138532) is (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol.
What is the SMILES notation for (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol?
The canonical SMILES for (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol is C=C[C@H](CCCl)[C@H](O)C1CCCCC1.
What is the InChIKey of (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol?
The InChIKey is FASYGEDSTJHERT-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H21ClO/c1-2-10(8-9-13)12(14)11-6-4-3-5-7-11/h2,10-12,14H,1,3-9H2/t10-,12+/m1/s1.
What are the key properties of (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol?
(1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol has a molecular weight of 216.75 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-(2-chloroethyl)-1-cyclohexylbut-3-en-1-ol is sourced from PubChem (CID 11138532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).