2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid

C14H18O6 — CID 70549014

IUPAC2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid
SMILESCCCCc1c(C(=O)O)cccc1C(=O)OCC(O)O
InChIInChI=1S/C14H18O6/c1-2-3-5-9-10(13(17)18)6-4-7-11(9)14(19)20-8-12(15)16/h4,6-7,12,15-16H,2-3,5,8H2,1H3,(H,17,18)
InChIKeyDFVLHRYYYIRMBD-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.19
Rot. Bonds7

About 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid

2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid (PubChem CID 70549014) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid.

Molecular Properties

Compound Name2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid
PubChem CID70549014
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid
SMILESCCCCc1c(C(=O)O)cccc1C(=O)OCC(O)O
InChIInChI=1S/C14H18O6/c1-2-3-5-9-10(13(17)18)6-4-7-11(9)14(19)20-8-12(15)16/h4,6-7,12,15-16H,2-3,5,8H2,1H3,(H,17,18)
InChIKeyDFVLHRYYYIRMBD-UHFFFAOYSA-N
XLogP1.19
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dipentyl 2-pentylbenzene-1,3-dicarboxylate
CID 175289012
3-nonoxycarbonylbenzoic acid;2-octylbenzene-1,3-dicarboxylic acid
CID 175810336
3-fluoro-2-pentylbenzoic acid
CID 173336327
ethanol;2-(2-ethylhexoxycarbonyl)benzoic acid
CID 175410629
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
sodium 3-carboxy-2-heptylphenolate
CID 101311071
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
2,3-di(icosyl)terephthalic acid
CID 89482295
2-methylbenzene-1,3-dicarboxylic acid;tridecane
CID 161399193
3-butyl-1-ethyl-2-methylindole-4-carboxylic acid
CID 83963981
3-octoxycarbonylphthalic acid
CID 141109904

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid?
The IUPAC name of 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid (CID 70549014) is 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid.
What is the SMILES notation for 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid?
The canonical SMILES for 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid is CCCCc1c(C(=O)O)cccc1C(=O)OCC(O)O.
What is the InChIKey of 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid?
The InChIKey is DFVLHRYYYIRMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-2-3-5-9-10(13(17)18)6-4-7-11(9)14(19)20-8-12(15)16/h4,6-7,12,15-16H,2-3,5,8H2,1H3,(H,17,18).
What are the key properties of 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid?
2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid has a molecular weight of 282.29 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-(2,2-dihydroxyethoxycarbonyl)benzoic acid is sourced from PubChem (CID 70549014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).