1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol

C18H30O2 — CID 83939274

IUPAC1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C18H30O2/c1-6-7-16(19)17(20)11-10-14-9-8-13(2)15(12-14)18(3,4)5/h8-9,12,16-17,19-20H,6-7,10-11H2,1-5H3
InChIKeyPLCODTJTYNUKAT-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.75
Rot. Bonds6

About 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol

1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol (PubChem CID 83939274) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
PubChem CID83939274
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(C)c(C(C)(C)C)c1
InChIInChI=1S/C18H30O2/c1-6-7-16(19)17(20)11-10-14-9-8-13(2)15(12-14)18(3,4)5/h8-9,12,16-17,19-20H,6-7,10-11H2,1-5H3
InChIKeyPLCODTJTYNUKAT-UHFFFAOYSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol
CID 112717303
4-(3-tert-butyl-4-methylphenyl)butanenitrile
CID 83939219
1-(4-hydroxyphenyl)heptane-3,4-diol
CID 83930457
5-(3-tert-butyl-4-methoxyphenyl)pentane-2,3-diol
CID 83936813
2-tert-butyl-4-(3-chloropropyl)-1-methylbenzene
CID 83939152
4-amino-1-(3-tert-butyl-4-ethoxyphenyl)pentan-3-ol
CID 83934397
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
1-(3-chloro-4-methylphenyl)hexan-3-ol
CID 107561010
(3-tert-butyl-4-methylphenyl)methanamine
CID 59108911
5-amino-2-(3-tert-butyl-4-methylphenyl)octan-4-ol
CID 83939263
1-(3-tert-butyl-2-ethoxy-5-methylphenyl)heptane-3,4-diol
CID 83943134
1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol
CID 112717371

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol?
The IUPAC name of 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol (CID 83939274) is 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol?
The canonical SMILES for 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1ccc(C)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol?
The InChIKey is PLCODTJTYNUKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-6-7-16(19)17(20)11-10-14-9-8-13(2)15(12-14)18(3,4)5/h8-9,12,16-17,19-20H,6-7,10-11H2,1-5H3.
What are the key properties of 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol?
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol has a molecular weight of 278.44 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol is sourced from PubChem (CID 83939274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).