(1S,3R)-1-(4-methylphenyl)butane-1,3-diol

C11H16O2 — CID 101168301

IUPAC(1S,3R)-1-(4-methylphenyl)butane-1,3-diol
SMILESCc1ccc([C@@H](O)C[C@@H](C)O)cc1
InChIInChI=1S/C11H16O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6,9,11-13H,7H2,1-2H3/t9-,11+/m1/s1
InChIKeyAAWQECRMXAFZKH-KOLCDFICSA-N
MW180.25 g/mol
LogP1.80
Rot. Bonds3

About (1S,3R)-1-(4-methylphenyl)butane-1,3-diol

(1S,3R)-1-(4-methylphenyl)butane-1,3-diol (PubChem CID 101168301) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (1S,3R)-1-(4-methylphenyl)butane-1,3-diol.

Molecular Properties

Compound Name(1S,3R)-1-(4-methylphenyl)butane-1,3-diol
PubChem CID101168301
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(1S,3R)-1-(4-methylphenyl)butane-1,3-diol
SMILESCc1ccc([C@@H](O)C[C@@H](C)O)cc1
InChIInChI=1S/C11H16O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6,9,11-13H,7H2,1-2H3/t9-,11+/m1/s1
InChIKeyAAWQECRMXAFZKH-KOLCDFICSA-N
XLogP1.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5S)-1,3,5-tris(4-methylphenyl)pentane-1,5-diol
CID 139087432
(1R,3S)-1-(4-methoxyphenyl)butane-1,3-diol
CID 101493823
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
(1R)-2-chloro-1-(4-methylphenyl)ethanol
CID 79006103
2-amino-1-(4-methylphenyl)ethanol;ethane
CID 145260878
(1R,3S)-1-(4-nitrophenyl)butane-1,3-diol
CID 54753607
(1R,3R)-3-amino-4,4-dimethyl-1-(4-methylphenyl)pentan-1-ol;hydrochloride
CID 171237757
ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221
(1R)-2-(ethylamino)-1-(4-methylphenyl)ethanol
CID 39237107
3-(methylamino)-1-(4-methylphenyl)propan-1-ol
CID 22925331
3-(dimethylamino)-1-(4-methylphenyl)propan-1-ol
CID 13013916

Frequently Asked Questions

What is the IUPAC name of (1S,3R)-1-(4-methylphenyl)butane-1,3-diol?
The IUPAC name of (1S,3R)-1-(4-methylphenyl)butane-1,3-diol (CID 101168301) is (1S,3R)-1-(4-methylphenyl)butane-1,3-diol.
What is the SMILES notation for (1S,3R)-1-(4-methylphenyl)butane-1,3-diol?
The canonical SMILES for (1S,3R)-1-(4-methylphenyl)butane-1,3-diol is Cc1ccc([C@@H](O)C[C@@H](C)O)cc1.
What is the InChIKey of (1S,3R)-1-(4-methylphenyl)butane-1,3-diol?
The InChIKey is AAWQECRMXAFZKH-KOLCDFICSA-N. The full InChI is InChI=1S/C11H16O2/c1-8-3-5-10(6-4-8)11(13)7-9(2)12/h3-6,9,11-13H,7H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (1S,3R)-1-(4-methylphenyl)butane-1,3-diol?
(1S,3R)-1-(4-methylphenyl)butane-1,3-diol has a molecular weight of 180.25 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-1-(4-methylphenyl)butane-1,3-diol is sourced from PubChem (CID 101168301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).