(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol

C13H19ClO2 — CID 107892259

IUPAC(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol
SMILESCCCC(C)Oc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H19ClO2/c1-4-5-9(2)16-13-7-6-11(14)8-12(13)10(3)15/h6-10,15H,4-5H2,1-3H3/t9?,10-/m0/s1
InChIKeyYCKLKCUVZZRFQC-AXDSSHIGSA-N
MW242.75 g/mol
LogP3.96
Rot. Bonds5

About (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol

(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol (PubChem CID 107892259) has the molecular formula C13H19ClO2 and a molecular weight of 242.75 g/mol. Its IUPAC name is (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol
PubChem CID107892259
Molecular FormulaC13H19ClO2
Molecular Weight242.75 g/mol
Exact Mass242.11
IUPAC Name(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol
SMILESCCCC(C)Oc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H19ClO2/c1-4-5-9(2)16-13-7-6-11(14)8-12(13)10(3)15/h6-10,15H,4-5H2,1-3H3/t9?,10-/m0/s1
InChIKeyYCKLKCUVZZRFQC-AXDSSHIGSA-N
XLogP3.96
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[4-chloro-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83041897
(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol
CID 78931429
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
4-chloro-2-(chloromethyl)-1-pentan-2-yloxybenzene
CID 107896133
2-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]butanoic acid
CID 64661973
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-decoxyphenyl)ethanol
CID 78944253
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549
(1S)-1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892395
1-(4-bromo-2-pentan-2-yloxyphenyl)ethanol
CID 107892388
5-chloro-2-pentan-2-yloxybenzenesulfonyl chloride
CID 107889750

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol?
The IUPAC name of (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol (CID 107892259) is (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol.
What is the SMILES notation for (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol?
The canonical SMILES for (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol is CCCC(C)Oc1ccc(Cl)cc1[C@H](C)O.
What is the InChIKey of (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol?
The InChIKey is YCKLKCUVZZRFQC-AXDSSHIGSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-4-5-9(2)16-13-7-6-11(14)8-12(13)10(3)15/h6-10,15H,4-5H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol?
(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol has a molecular weight of 242.75 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol is sourced from PubChem (CID 107892259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).