4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid

C15H22O5 — CID 16745403

IUPAC4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid
SMILESCC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H22O5/c1-14(2,19)7-4-8-15(3,20)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16,19-20H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyYCUWMGPYKGLQQF-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.24
Rot. Bonds6

About 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid

4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid (PubChem CID 16745403) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid
PubChem CID16745403
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Name4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid
SMILESCC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C15H22O5/c1-14(2,19)7-4-8-15(3,20)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16,19-20H,4,7-8H2,1-3H3,(H,17,18)
InChIKeyYCUWMGPYKGLQQF-UHFFFAOYSA-N
XLogP2.24
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid?
The IUPAC name of 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid (CID 16745403) is 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid is CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid?
The InChIKey is YCUWMGPYKGLQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-14(2,19)7-4-8-15(3,20)11-6-5-10(13(17)18)9-12(11)16/h5-6,9,16,19-20H,4,7-8H2,1-3H3,(H,17,18).
What are the key properties of 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid?
4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid is sourced from PubChem (CID 16745403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).