2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol

C16H26O2 — CID 79449778

IUPAC2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol
SMILESCc1ccc(C(CO)(CO)CCC(C)(C)C)cc1
InChIInChI=1S/C16H26O2/c1-13-5-7-14(8-6-13)16(11-17,12-18)10-9-15(2,3)4/h5-8,17-18H,9-12H2,1-4H3
InChIKeyFPLWKPCTYJCPEI-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.04
Rot. Bonds5

About 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol

2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol (PubChem CID 79449778) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol
PubChem CID79449778
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol
SMILESCc1ccc(C(CO)(CO)CCC(C)(C)C)cc1
InChIInChI=1S/C16H26O2/c1-13-5-7-14(8-6-13)16(11-17,12-18)10-9-15(2,3)4/h5-8,17-18H,9-12H2,1-4H3
InChIKeyFPLWKPCTYJCPEI-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-butyl-2-(4-methylphenyl)propane-1,3-diol
CID 79449599
2-heptyl-2-(4-methylphenyl)propane-1,3-diol
CID 79450135
2-(3-bromophenyl)-2-(3,3-dimethylbutyl)propane-1,3-diol
CID 79448373
2-(aminomethyl)-2-(4-methylphenyl)-4-methylsulfanylbutan-1-ol
CID 106508573
2-(aminomethyl)-2-(4-methylphenyl)undecan-1-ol
CID 106508544
2-[(2,5-dimethylphenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79444429
2-[(3,5-difluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 105411070
2-(aminomethyl)-4-(2-methoxyethoxy)-2-(4-methylphenyl)butan-1-ol
CID 106508588
1-tert-butyl-4-methylbenzene
CID 163486601
4,4,4-trifluoro-3-(4-methylphenyl)-3-(trifluoromethyl)butan-1-ol
CID 166880651
2,2-difluoro-2-(4-methylphenyl)ethanol;ethane
CID 143007917
2-(aminomethyl)-2-(4-methylphenyl)-4-(2,2,2-trifluoroethoxy)butan-1-ol
CID 106508658

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol (CID 79449778) is 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol is Cc1ccc(C(CO)(CO)CCC(C)(C)C)cc1.
What is the InChIKey of 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol?
The InChIKey is FPLWKPCTYJCPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-13-5-7-14(8-6-13)16(11-17,12-18)10-9-15(2,3)4/h5-8,17-18H,9-12H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol?
2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol has a molecular weight of 250.38 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79449778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).