5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol

C14H22O3 — CID 112717297

IUPAC5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol
SMILESCCC(CC(O)C(C)O)c1ccc(O)c(C)c1
InChIInChI=1S/C14H22O3/c1-4-11(8-14(17)10(3)15)12-5-6-13(16)9(2)7-12/h5-7,10-11,14-17H,4,8H2,1-3H3
InChIKeyNMPRXBCUUTVKFK-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.33
Rot. Bonds5

About 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol

5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol (PubChem CID 112717297) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol.

Molecular Properties

Compound Name5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol
PubChem CID112717297
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol
SMILESCCC(CC(O)C(C)O)c1ccc(O)c(C)c1
InChIInChI=1S/C14H22O3/c1-4-11(8-14(17)10(3)15)12-5-6-13(16)9(2)7-12/h5-7,10-11,14-17H,4,8H2,1-3H3
InChIKeyNMPRXBCUUTVKFK-UHFFFAOYSA-N
XLogP2.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol?
The IUPAC name of 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol (CID 112717297) is 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol.
What is the SMILES notation for 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol?
The canonical SMILES for 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol is CCC(CC(O)C(C)O)c1ccc(O)c(C)c1.
What is the InChIKey of 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol?
The InChIKey is NMPRXBCUUTVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-11(8-14(17)10(3)15)12-5-6-13(16)9(2)7-12/h5-7,10-11,14-17H,4,8H2,1-3H3.
What are the key properties of 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol?
5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol has a molecular weight of 238.33 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-3-methylphenyl)heptane-2,3-diol is sourced from PubChem (CID 112717297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).