(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol

C14H21ClO2 — CID 78931429

IUPAC(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol
SMILESCCCC(C)COc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C14H21ClO2/c1-4-5-10(2)9-17-14-7-6-12(15)8-13(14)11(3)16/h6-8,10-11,16H,4-5,9H2,1-3H3/t10?,11-/m0/s1
InChIKeyBDDNHPNLLIQRHK-DTIOYNMSSA-N
MW256.77 g/mol
LogP4.21
Rot. Bonds6

About (1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol

(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol (PubChem CID 78931429) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol
PubChem CID78931429
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol
SMILESCCCC(C)COc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C14H21ClO2/c1-4-5-10(2)9-17-14-7-6-12(15)8-13(14)11(3)16/h6-8,10-11,16H,4-5,9H2,1-3H3/t10?,11-/m0/s1
InChIKeyBDDNHPNLLIQRHK-DTIOYNMSSA-N
XLogP4.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.77
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-chloro-2-[(1S)-1-hydroxyethyl]phenoxy]-2-methylpropan-1-ol
CID 104881539
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
1-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-3-methylbutan-2-ol
CID 114249646
(1S)-1-(5-chloro-2-pentan-2-yloxyphenyl)ethanol
CID 107892259
(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
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
1-[5-chloro-2-(3-ethoxypropoxy)phenyl]ethanol
CID 65175757
ethyl 2-[4-chloro-2-(1-hydroxyethyl)phenoxy]pentanoate
CID 83041897
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol (CID 78931429) is (1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol is CCCC(C)COc1ccc(Cl)cc1[C@H](C)O.
What is the InChIKey of (1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol?
The InChIKey is BDDNHPNLLIQRHK-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H21ClO2/c1-4-5-10(2)9-17-14-7-6-12(15)8-13(14)11(3)16/h6-8,10-11,16H,4-5,9H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol?
(1S)-1-[5-chloro-2-(2-methylpentoxy)phenyl]ethanol has a molecular weight of 256.77 g/mol, XLogP of 4.21, 6 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-(2-methylpentoxy)phenyl]ethanol is sourced from PubChem (CID 78931429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).