[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol

C14H21ClO3 — CID 113438836

IUPAC[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol
SMILESCOc1cc(Cl)cc(CO)c1OCCC(C)(C)C
InChIInChI=1S/C14H21ClO3/c1-14(2,3)5-6-18-13-10(9-16)7-11(15)8-12(13)17-4/h7-8,16H,5-6,9H2,1-4H3
InChIKeyGEBQDDJEXOXTIH-UHFFFAOYSA-N
MW272.77 g/mol
LogP3.66
Rot. Bonds5

About [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol

[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol (PubChem CID 113438836) has the molecular formula C14H21ClO3 and a molecular weight of 272.77 g/mol. Its IUPAC name is [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol.

Molecular Properties

Compound Name[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol
PubChem CID113438836
Molecular FormulaC14H21ClO3
Molecular Weight272.77 g/mol
Exact Mass272.12
IUPAC Name[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol
SMILESCOc1cc(Cl)cc(CO)c1OCCC(C)(C)C
InChIInChI=1S/C14H21ClO3/c1-14(2,3)5-6-18-13-10(9-16)7-11(15)8-12(13)17-4/h7-8,16H,5-6,9H2,1-4H3
InChIKeyGEBQDDJEXOXTIH-UHFFFAOYSA-N
XLogP3.66
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.77
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]ethanol
CID 104666066
(5-chloro-3-methoxy-2-pentoxyphenyl)methanol
CID 113438830
(2-but-3-ynoxy-5-chloro-3-methoxyphenyl)methanol
CID 104665943
[5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxyphenyl]methanol
CID 104666078
[3-chloro-4-(3,3-dimethylbutoxy)-5-methoxyphenyl]methanol
CID 54958089
(5-chloro-3-methoxy-2-prop-2-ynoxyphenyl)methanol
CID 104666169
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
CID 104666048
3-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-1,1,1-trifluoropropan-2-ol
CID 104665899
N-[[5-chloro-3-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]ethanamine
CID 103032941
[5-chloro-2-[(2,5-dichlorophenyl)methoxy]-3-methoxyphenyl]methanol
CID 104665993
4-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-2,2-dimethylbutanenitrile
CID 104664012
[5-chloro-3-methoxy-2-(1-methoxypropan-2-yloxy)phenyl]methanol
CID 113438824

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol?
The IUPAC name of [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol (CID 113438836) is [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol.
What is the SMILES notation for [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol?
The canonical SMILES for [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol is COc1cc(Cl)cc(CO)c1OCCC(C)(C)C.
What is the InChIKey of [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol?
The InChIKey is GEBQDDJEXOXTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClO3/c1-14(2,3)5-6-18-13-10(9-16)7-11(15)8-12(13)17-4/h7-8,16H,5-6,9H2,1-4H3.
What are the key properties of [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol?
[5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol has a molecular weight of 272.77 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(3,3-dimethylbutoxy)-3-methoxyphenyl]methanol is sourced from PubChem (CID 113438836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).