2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid

C14H18O7 — CID 175042093

IUPAC2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid
SMILESCC(CC(O)O)CC(O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18O7/c1-8(6-11(15)16)7-12(17)21-14(20)10-5-3-2-4-9(10)13(18)19/h2-5,8,11-12,15-17H,6-7H2,1H3,(H,18,19)
InChIKeyKMYREYVMFHXRDD-UHFFFAOYSA-N
MW298.29 g/mol
LogP0.59
Rot. Bonds7

About 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid

2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid (PubChem CID 175042093) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid.

Molecular Properties

Compound Name2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid
PubChem CID175042093
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Name2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid
SMILESCC(CC(O)O)CC(O)OC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H18O7/c1-8(6-11(15)16)7-12(17)21-14(20)10-5-3-2-4-9(10)13(18)19/h2-5,8,11-12,15-17H,6-7H2,1H3,(H,18,19)
InChIKeyKMYREYVMFHXRDD-UHFFFAOYSA-N
XLogP0.59
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 50.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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2-(8-methylnonan-3-yloxycarbonyl)benzoic acid
CID 54148772
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2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
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CID 174837889
2-(2-acetyloxypropoxycarbonyl)benzoic acid
CID 139316489
2-[(1R)-1-(4-propylphenyl)ethoxy]carbonylbenzoic acid
CID 7472006
2-(2-methyldecan-3-yloxycarbonyl)benzoic acid
CID 141242494
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid?
The IUPAC name of 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid (CID 175042093) is 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid.
What is the SMILES notation for 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid?
The canonical SMILES for 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid is CC(CC(O)O)CC(O)OC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid?
The InChIKey is KMYREYVMFHXRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-8(6-11(15)16)7-12(17)21-14(20)10-5-3-2-4-9(10)13(18)19/h2-5,8,11-12,15-17H,6-7H2,1H3,(H,18,19).
What are the key properties of 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid?
2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid has a molecular weight of 298.29 g/mol, XLogP of 0.59, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,5,5-trihydroxy-3-methylpentoxy)carbonylbenzoic acid is sourced from PubChem (CID 175042093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).