3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol

C14H22O3 — CID 103456619

IUPAC3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol
SMILESCC(C)Oc1cccc(C(O)C(O)C(C)C)c1
InChIInChI=1S/C14H22O3/c1-9(2)13(15)14(16)11-6-5-7-12(8-11)17-10(3)4/h5-10,13-16H,1-4H3
InChIKeyRESNWPIEKJCLBW-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.52
Rot. Bonds5

About 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol

3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol (PubChem CID 103456619) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol.

Molecular Properties

Compound Name3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol
PubChem CID103456619
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol
SMILESCC(C)Oc1cccc(C(O)C(O)C(C)C)c1
InChIInChI=1S/C14H22O3/c1-9(2)13(15)14(16)11-6-5-7-12(8-11)17-10(3)4/h5-10,13-16H,1-4H3
InChIKeyRESNWPIEKJCLBW-UHFFFAOYSA-N
XLogP2.52
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
2-amino-3-methyl-1-(3-propan-2-yloxyphenyl)butan-1-ol
CID 115347510
2-methylsulfonyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
CID 115824076
methyl 2-[hydroxy-(3-propan-2-yloxyphenyl)methyl]-3-methylbutanoate
CID 62396964
(4-aminophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 106695525
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
(3-chlorophenyl)-(3-propan-2-yloxyphenyl)methanol
CID 63895368
2-amino-3-phenyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
CID 62720778
(3-propan-2-yloxyphenyl)-(4-propylphenyl)methanol
CID 62919489
cyclooctyl-(3-propan-2-yloxyphenyl)methanol
CID 80604146
(2R)-2-amino-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 54995688
2,2-difluoro-3-hydroxy-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 62397851

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol?
The IUPAC name of 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol (CID 103456619) is 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol.
What is the SMILES notation for 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol?
The canonical SMILES for 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol is CC(C)Oc1cccc(C(O)C(O)C(C)C)c1.
What is the InChIKey of 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol?
The InChIKey is RESNWPIEKJCLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-9(2)13(15)14(16)11-6-5-7-12(8-11)17-10(3)4/h5-10,13-16H,1-4H3.
What are the key properties of 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol?
3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol has a molecular weight of 238.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(3-propan-2-yloxyphenyl)butane-1,2-diol is sourced from PubChem (CID 103456619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).