1-(4-methoxyphenyl)(213C)ethane-1,2-diol

C9H12O3 — CID 101170566

IUPAC1-(4-methoxyphenyl)(213C)ethane-1,2-diol
SMILESCOc1ccc(C(O)[13CH2]O)cc1
InChIInChI=1S/C9H12O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9-11H,6H2,1H3/i6+1
InChIKeyCRTWVYYKVHLMDK-PTQBSOBMSA-N
MW169.18 g/mol
LogP0.72
Rot. Bonds3

About 1-(4-methoxyphenyl)(213C)ethane-1,2-diol

1-(4-methoxyphenyl)(213C)ethane-1,2-diol (PubChem CID 101170566) has the molecular formula C9H12O3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)(213C)ethane-1,2-diol.

Molecular Properties

Compound Name1-(4-methoxyphenyl)(213C)ethane-1,2-diol
PubChem CID101170566
Molecular FormulaC9H12O3
Molecular Weight169.18 g/mol
Exact Mass169.08
IUPAC Name1-(4-methoxyphenyl)(213C)ethane-1,2-diol
SMILESCOc1ccc(C(O)[13CH2]O)cc1
InChIInChI=1S/C9H12O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9-11H,6H2,1H3/i6+1
InChIKeyCRTWVYYKVHLMDK-PTQBSOBMSA-N
XLogP0.72
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,3R)-3-amino-1-(4-methoxyphenyl)butane-1,4-diol
CID 121237727
2-chloro-1-(4-methoxyphenyl)ethanol
CID 12862876
(1S)-1-(4-methoxyphenyl)pentane-1,5-diol
CID 92859928
(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
CID 101493823
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
2-chloro-1-(4-methoxyphenyl)propane-1,3-diol
CID 10420893
1-(4-methoxyphenyl)-4-methylpentan-1-ol
CID 61101415
(1R)-3,3-dimethoxy-1-(4-methoxyphenyl)propan-1-ol
CID 11572126
(2R)-2-fluoro-2-(4-methoxyphenyl)ethanol
CID 130626363
(1S)-1-(4-methoxyphenyl)hexan-1-ol
CID 102325483
2-hydrazinyl-1-(4-methoxyphenyl)ethanol
CID 21361112
3-amino-1-(4-methoxyphenyl)butan-1-ol
CID 81462602

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)(213C)ethane-1,2-diol?
The IUPAC name of 1-(4-methoxyphenyl)(213C)ethane-1,2-diol (CID 101170566) is 1-(4-methoxyphenyl)(213C)ethane-1,2-diol.
What is the SMILES notation for 1-(4-methoxyphenyl)(213C)ethane-1,2-diol?
The canonical SMILES for 1-(4-methoxyphenyl)(213C)ethane-1,2-diol is COc1ccc(C(O)[13CH2]O)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)(213C)ethane-1,2-diol?
The InChIKey is CRTWVYYKVHLMDK-PTQBSOBMSA-N. The full InChI is InChI=1S/C9H12O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9-11H,6H2,1H3/i6+1.
What are the key properties of 1-(4-methoxyphenyl)(213C)ethane-1,2-diol?
1-(4-methoxyphenyl)(213C)ethane-1,2-diol has a molecular weight of 169.18 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)(213C)ethane-1,2-diol is sourced from PubChem (CID 101170566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).