5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol

C16H26O3 — CID 83936813

IUPAC5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
SMILESCOc1ccc(CCC(O)C(C)O)cc1C(C)(C)C
InChIInChI=1S/C16H26O3/c1-11(17)14(18)8-6-12-7-9-15(19-5)13(10-12)16(2,3)4/h7,9-11,14,17-18H,6,8H2,1-5H3
InChIKeyZHLOFJZYISOBTI-UHFFFAOYSA-N
MW266.38 g/mol
LogP2.67
Rot. Bonds5

About 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol

5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol (PubChem CID 83936813) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol.

Molecular Properties

Compound Name5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
PubChem CID83936813
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
SMILESCOc1ccc(CCC(O)C(C)O)cc1C(C)(C)C
InChIInChI=1S/C16H26O3/c1-11(17)14(18)8-6-12-7-9-15(19-5)13(10-12)16(2,3)4/h7,9-11,14,17-18H,6,8H2,1-5H3
InChIKeyZHLOFJZYISOBTI-UHFFFAOYSA-N
XLogP2.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-methoxy-3-propan-2-ylphenyl)pentane-2,3-diol
CID 83926893
5-(3-chloro-4-methoxyphenyl)pentane-2,3-diol
CID 83928573
4-amino-1-(3-tert-butyl-4-ethoxyphenyl)pentan-3-ol
CID 83934397
4-(2-bromoethyl)-2-tert-butyl-1-methoxybenzene
CID 82488264
1-amino-3-(3-tert-butyl-4-methoxyphenyl)propan-2-ol
CID 116859135
2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
CID 112518697
methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
3-(3-tert-butyl-4-methoxyphenyl)propanenitrile
CID 82471944
2-(3-tert-butyl-4-methoxyphenyl)ethylhydrazine
CID 94684195
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
1-(3,4-dimethoxyphenyl)hexane-3,4-diol
CID 83928894
2-(3-tert-butyl-4-methoxyphenyl)-N-(methoxymethyl)ethanamine
CID 115258824

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol?
The IUPAC name of 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol (CID 83936813) is 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol.
What is the SMILES notation for 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol?
The canonical SMILES for 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol is COc1ccc(CCC(O)C(C)O)cc1C(C)(C)C.
What is the InChIKey of 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol?
The InChIKey is ZHLOFJZYISOBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-11(17)14(18)8-6-12-7-9-15(19-5)13(10-12)16(2,3)4/h7,9-11,14,17-18H,6,8H2,1-5H3.
What are the key properties of 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol?
5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol has a molecular weight of 266.38 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol is sourced from PubChem (CID 83936813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).