2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol

C14H22O2 — CID 79450470

IUPAC2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCc1cccc(CC(CO)(CO)C(C)C)c1
InChIInChI=1S/C14H22O2/c1-11(2)14(9-15,10-16)8-13-6-4-5-12(3)7-13/h4-7,11,15-16H,8-10H2,1-3H3
InChIKeyZHXNLKHANXPCFI-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.16
Rot. Bonds5

About 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol

2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol (PubChem CID 79450470) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol
PubChem CID79450470
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol
SMILESCc1cccc(CC(CO)(CO)C(C)C)c1
InChIInChI=1S/C14H22O2/c1-11(2)14(9-15,10-16)8-13-6-4-5-12(3)7-13/h4-7,11,15-16H,8-10H2,1-3H3
InChIKeyZHXNLKHANXPCFI-UHFFFAOYSA-N
XLogP2.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,3-dimethyl-1-(3-methylphenyl)butan-2-ol
CID 60798225
2-methyl-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001727
2-(aminomethyl)-3-methyl-2-[(3-methylphenyl)methyl]butanoic acid
CID 106488491
2-(4-chlorophenyl)-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79450583
2-(aminomethyl)-2-[(3-methylphenyl)methyl]pentan-1-ol
CID 106506324
1-(4-bromo-2,2-dimethylpentyl)-3-methylbenzene
CID 64715591
2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79001620
3-methyl-4-(3-methylphenyl)butan-2-ol
CID 22157927
1,2-bis(3-methylphenyl)propan-2-ol
CID 60798209
2-(aminomethyl)-2-cyclopropyl-3-(3-methylphenyl)propan-1-ol
CID 106506492
2,2-dimethylpropane;1-(2,2-dimethylpropyl)-3-methylbenzene;ethane;propane
CID 144517677
1-methyl-3-(2,2,3,3-tetrafluorobutyl)benzene
CID 159642722

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The IUPAC name of 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol (CID 79450470) is 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol is Cc1cccc(CC(CO)(CO)C(C)C)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
The InChIKey is ZHXNLKHANXPCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-11(2)14(9-15,10-16)8-13-6-4-5-12(3)7-13/h4-7,11,15-16H,8-10H2,1-3H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol?
2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol has a molecular weight of 222.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-2-propan-2-ylpropane-1,3-diol is sourced from PubChem (CID 79450470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).