(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol

C14H21ClO2 — CID 78931515

IUPAC(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
SMILESC[C@H](O)c1cc(Cl)ccc1OCCC(C)(C)C
InChIInChI=1S/C14H21ClO2/c1-10(16)12-9-11(15)5-6-13(12)17-8-7-14(2,3)4/h5-6,9-10,16H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyJGFCKTATJZCQFH-JTQLQIEISA-N
MW256.77 g/mol
LogP4.21
Rot. Bonds4

About (1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol

(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol (PubChem CID 78931515) has the molecular formula C14H21ClO2 and a molecular weight of 256.77 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
PubChem CID78931515
Molecular FormulaC14H21ClO2
Molecular Weight256.77 g/mol
Exact Mass256.12
IUPAC Name(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
SMILESC[C@H](O)c1cc(Cl)ccc1OCCC(C)(C)C
InChIInChI=1S/C14H21ClO2/c1-10(16)12-9-11(15)5-6-13(12)17-8-7-14(2,3)4/h5-6,9-10,16H,7-8H2,1-4H3/t10-/m0/s1
InChIKeyJGFCKTATJZCQFH-JTQLQIEISA-N
XLogP4.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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

(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
5-[4-chloro-2-(1-hydroxyethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65255825
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63364452
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549
(1S)-1-(5-chloro-2-decoxyphenyl)ethanol
CID 78944253
(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol
CID 104929578
1-[5-chloro-2-(3-ethoxypropoxy)phenyl]ethanol
CID 65175757

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol (CID 78931515) is (1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol is C[C@H](O)c1cc(Cl)ccc1OCCC(C)(C)C.
What is the InChIKey of (1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol?
The InChIKey is JGFCKTATJZCQFH-JTQLQIEISA-N. The full InChI is InChI=1S/C14H21ClO2/c1-10(16)12-9-11(15)5-6-13(12)17-8-7-14(2,3)4/h5-6,9-10,16H,7-8H2,1-4H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol?
(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol has a molecular weight of 256.77 g/mol, XLogP of 4.21, 4 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-(3,3-dimethylbutoxy)phenyl]ethanol is sourced from PubChem (CID 78931515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).