4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid

C17H24O7 — CID 171351088

IUPAC4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid
SMILESCC(=O)OCC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C17H24O7/c1-11(18)24-10-16(2,22)7-4-8-17(3,23)13-6-5-12(15(20)21)9-14(13)19/h5-6,9,19,22-23H,4,7-8,10H2,1-3H3,(H,20,21)
InChIKeyWHPJBNOBXQGVSF-UHFFFAOYSA-N
MW340.37 g/mol
LogP1.78
Rot. Bonds8

About 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid

4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid (PubChem CID 171351088) has the molecular formula C17H24O7 and a molecular weight of 340.37 g/mol. Its IUPAC name is 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid
PubChem CID171351088
Molecular FormulaC17H24O7
Molecular Weight340.37 g/mol
Exact Mass340.15
IUPAC Name4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid
SMILESCC(=O)OCC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O
InChIInChI=1S/C17H24O7/c1-11(18)24-10-16(2,22)7-4-8-17(3,23)13-6-5-12(15(20)21)9-14(13)19/h5-6,9,19,22-23H,4,7-8,10H2,1-3H3,(H,20,21)
InChIKeyWHPJBNOBXQGVSF-UHFFFAOYSA-N
XLogP1.78
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.37
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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8-Methoxy-9-O-Isobutyrylthymol
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2-Hydroxy-4-pentadecylbenzoic acid
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8-Hydroxy9,10-diisobutyryloxy-thymol
CID 10641728
4-[(2S,6S)-2,7-dihydroxy-6-methylheptan-2-yl]-3-hydroxybenzoic acid
CID 38351317

Frequently Asked Questions

What is the IUPAC name of 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid?
The IUPAC name of 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid (CID 171351088) is 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid.
What is the SMILES notation for 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid?
The canonical SMILES for 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid is CC(=O)OCC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O.
What is the InChIKey of 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid?
The InChIKey is WHPJBNOBXQGVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O7/c1-11(18)24-10-16(2,22)7-4-8-17(3,23)13-6-5-12(15(20)21)9-14(13)19/h5-6,9,19,22-23H,4,7-8,10H2,1-3H3,(H,20,21).
What are the key properties of 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid?
4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid has a molecular weight of 340.37 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl)-3-hydroxybenzoic acid is sourced from PubChem (CID 171351088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).