1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol

C14H22O3 — CID 112717303

IUPAC1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(O)c(C)c1
InChIInChI=1S/C14H22O3/c1-3-4-13(16)14(17)8-6-11-5-7-12(15)10(2)9-11/h5,7,9,13-17H,3-4,6,8H2,1-2H3
InChIKeyQKQQOTYPGFILQH-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.16
Rot. Bonds6

About 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol

1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol (PubChem CID 112717303) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol
PubChem CID112717303
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(O)c(C)c1
InChIInChI=1S/C14H22O3/c1-3-4-13(16)14(17)8-6-11-5-7-12(15)10(2)9-11/h5,7,9,13-17H,3-4,6,8H2,1-2H3
InChIKeyQKQQOTYPGFILQH-UHFFFAOYSA-N
XLogP2.16
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-aminoheptyl)-2-methylphenol
CID 83922946
1-(3-tert-butyl-4-methylphenyl)heptane-3,4-diol
CID 83939274
1-(4-hydroxyphenyl)heptane-3,4-diol
CID 83930457
4-butyl-2-methylphenol
CID 10964856
4-[(2R,3R)-3-[(4-hydroxy-3-methylphenyl)methyl]-2-propylhexyl]-2-methylphenol
CID 121339044
2-methyl-4-octadecylphenol
CID 3022311
2-methyl-4-pent-3-ynylphenol
CID 83923007
1-(4-hydroxy-2,6-dimethylphenyl)heptane-3,4-diol
CID 112717371
2-methyl-4-(6-methylheptyl)phenol
CID 154140199
4-[3-(3,4-dimethylphenyl)propyl]-2-methylphenol
CID 162497681
4-(2-ethoxyethyl)-2-methylphenol
CID 139712535
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol?
The IUPAC name of 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol (CID 112717303) is 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol?
The canonical SMILES for 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1ccc(O)c(C)c1.
What is the InChIKey of 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol?
The InChIKey is QKQQOTYPGFILQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-4-13(16)14(17)8-6-11-5-7-12(15)10(2)9-11/h5,7,9,13-17H,3-4,6,8H2,1-2H3.
What are the key properties of 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol?
1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol has a molecular weight of 238.33 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-methylphenyl)heptane-3,4-diol is sourced from PubChem (CID 112717303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).