(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol

C13H17ClO2 — CID 104929578

IUPAC(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol
SMILESC=C(C)CCOc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H17ClO2/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8,10,15H,1,6-7H2,2-3H3/t10-/m0/s1
InChIKeyOIQAJUIQRVNEGS-JTQLQIEISA-N
MW240.73 g/mol
LogP3.74
Rot. Bonds5

About (1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol

(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol (PubChem CID 104929578) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is (1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol
PubChem CID104929578
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol
SMILESC=C(C)CCOc1ccc(Cl)cc1[C@H](C)O
InChIInChI=1S/C13H17ClO2/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8,10,15H,1,6-7H2,2-3H3/t10-/m0/s1
InChIKeyOIQAJUIQRVNEGS-JTQLQIEISA-N
XLogP3.74
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanamine
CID 114471550
1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]-N-methylethanamine
CID 114471551
(1R)-1-(5-chloro-2-propoxyphenyl)ethanol
CID 63364392
3-[4-chloro-2-[(1R)-1-hydroxyethyl]phenoxy]-N-methylpropanamide
CID 63364651
(1S)-1-[5-chloro-2-(2-propan-2-yloxyethoxy)phenyl]ethanol
CID 63364452
(1S)-1-[5-chloro-2-(4-methoxybutoxy)phenyl]ethanol
CID 104648019
(1S)-1-[5-chloro-2-(3-fluoropropoxy)phenyl]ethanol
CID 81113981
(1S)-1-[5-chloro-2-(3-methoxypropoxy)phenyl]ethanol
CID 78931460
(1S)-1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533695
(1S)-1-(5-chloro-2-hexoxyphenyl)ethanol
CID 78931549
(1S)-1-[5-chloro-2-(3,3-dimethylbutoxy)phenyl]ethanol
CID 78931515
1-(5-chloro-2-heptoxyphenyl)ethanol
CID 63533676

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol?
The IUPAC name of (1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol (CID 104929578) is (1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol?
The canonical SMILES for (1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol is C=C(C)CCOc1ccc(Cl)cc1[C@H](C)O.
What is the InChIKey of (1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol?
The InChIKey is OIQAJUIQRVNEGS-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17ClO2/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8,10,15H,1,6-7H2,2-3H3/t10-/m0/s1.
What are the key properties of (1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol?
(1S)-1-[5-chloro-2-(3-methylbut-3-enoxy)phenyl]ethanol has a molecular weight of 240.73 g/mol, XLogP of 3.74, 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-(3-methylbut-3-enoxy)phenyl]ethanol is sourced from PubChem (CID 104929578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).