2-[(4-methylphenoxy)methyl]butane-1,2,4-triol

C12H18O4 — CID 91370116

IUPAC2-[(4-methylphenoxy)methyl]butane-1,2,4-triol
SMILESCc1ccc(OCC(O)(CO)CCO)cc1
InChIInChI=1S/C12H18O4/c1-10-2-4-11(5-3-10)16-9-12(15,8-14)6-7-13/h2-5,13-15H,6-9H2,1H3
InChIKeyVREOEGCFMFUWKI-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.48
Rot. Bonds6

About 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol

2-[(4-methylphenoxy)methyl]butane-1,2,4-triol (PubChem CID 91370116) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol.

Molecular Properties

Compound Name2-[(4-methylphenoxy)methyl]butane-1,2,4-triol
PubChem CID91370116
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name2-[(4-methylphenoxy)methyl]butane-1,2,4-triol
SMILESCc1ccc(OCC(O)(CO)CCO)cc1
InChIInChI=1S/C12H18O4/c1-10-2-4-11(5-3-10)16-9-12(15,8-14)6-7-13/h2-5,13-15H,6-9H2,1H3
InChIKeyVREOEGCFMFUWKI-UHFFFAOYSA-N
XLogP0.48
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-(4-methylphenoxy)-2-(propan-2-ylamino)propan-1-ol
CID 64805055
1-[2,2-dimethyl-3-[4-(4-methylphenoxy)phenoxy]propoxy]-4-(4-methylphenoxy)benzene
CID 68643436
11-(4-methylphenoxy)undecan-1-ol
CID 67541960
3-[[4-(trifluoromethoxy)phenoxy]methyl]pentan-3-ol
CID 115919540
3-[(4-phenylphenoxy)methyl]pentan-3-ol
CID 114496033
2,2-dimethyl-3-(4-methylphenoxy)propan-1-amine
CID 79004035
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]pentan-3-ol
CID 114492877
N-(4-hydroxy-2-methylbutan-2-yl)-4-(4-methylphenoxy)butanamide
CID 115968838
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
2-(4-methylphenoxy)ethanol;thionyl dichloride
CID 91035331

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol?
The IUPAC name of 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol (CID 91370116) is 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol.
What is the SMILES notation for 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol?
The canonical SMILES for 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol is Cc1ccc(OCC(O)(CO)CCO)cc1.
What is the InChIKey of 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol?
The InChIKey is VREOEGCFMFUWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-10-2-4-11(5-3-10)16-9-12(15,8-14)6-7-13/h2-5,13-15H,6-9H2,1H3.
What are the key properties of 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol?
2-[(4-methylphenoxy)methyl]butane-1,2,4-triol has a molecular weight of 226.27 g/mol, XLogP of 0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenoxy)methyl]butane-1,2,4-triol is sourced from PubChem (CID 91370116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).