5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol

C17H28O3 — CID 83943010

IUPAC5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol
SMILESCOc1c(CCC(O)C(C)O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C17H28O3/c1-11-9-13(7-8-15(19)12(2)18)16(20-6)14(10-11)17(3,4)5/h9-10,12,15,18-19H,7-8H2,1-6H3
InChIKeyPMKDAFZFGPOWFN-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.98
Rot. Bonds5

About 5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol

5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol (PubChem CID 83943010) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol.

Molecular Properties

Compound Name5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol
PubChem CID83943010
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol
SMILESCOc1c(CCC(O)C(C)O)cc(C)cc1C(C)(C)C
InChIInChI=1S/C17H28O3/c1-11-9-13(7-8-15(19)12(2)18)16(20-6)14(10-11)17(3,4)5/h9-10,12,15,18-19H,7-8H2,1-6H3
InChIKeyPMKDAFZFGPOWFN-UHFFFAOYSA-N
XLogP2.98
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-1-(3-tert-butyl-2-methoxy-5-methylphenyl)heptan-3-ol
CID 83943004
6-(3-tert-butyl-2-methoxy-5-methylphenyl)-3-(3-tert-butyl-4-methoxy-5-methylphenyl)hexane-1,4-diol
CID 70234299
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
CID 83943134
1-[(3-tert-butyl-2-methoxy-5-methylphenyl)methylamino]propan-2-ol
CID 112513655
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-N-methylethanamine
CID 95452310
4-(3-tert-butyl-2-methoxy-5-methylphenyl)butan-1-amine
CID 95460977
1-(3-tert-butyl-2-methoxy-5-methylphenyl)ethane-1,2-diol
CID 82292256
5-(3,5-dichloro-2-methoxyphenyl)pentane-2,3-diol
CID 83941161
1-[(3-tert-butyl-2-methoxy-5-methylphenyl)methyl]cyclopropan-1-ol
CID 117374422
5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
CID 83936813
2-(3-tert-butyl-2-methoxy-5-methylphenyl)-2-methylpropan-1-ol
CID 82297608
1-(4-acetylpiperazin-1-yl)-2-(3-tert-butyl-2-methoxy-5-methylphenyl)ethanone
CID 110769579

Frequently Asked Questions

What is the IUPAC name of 5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol?
The IUPAC name of 5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol (CID 83943010) is 5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol.
What is the SMILES notation for 5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol?
The canonical SMILES for 5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol is COc1c(CCC(O)C(C)O)cc(C)cc1C(C)(C)C.
What is the InChIKey of 5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol?
The InChIKey is PMKDAFZFGPOWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-11-9-13(7-8-15(19)12(2)18)16(20-6)14(10-11)17(3,4)5/h9-10,12,15,18-19H,7-8H2,1-6H3.
What are the key properties of 5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol?
5-(3-tert-butyl-2-methoxy-5-methylphenyl)pentane-2,3-diol has a molecular weight of 280.41 g/mol, XLogP of 2.98, 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-2-methoxy-5-methylphenyl)pentane-2,3-diol is sourced from PubChem (CID 83943010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).