3-butoxycarbonyl-3-hydroxyheptanoic acid

C12H22O5 — CID 89400300

IUPAC3-butoxycarbonyl-3-hydroxyheptanoic acid
SMILESCCCCOC(=O)C(O)(CCCC)CC(=O)O
InChIInChI=1S/C12H22O5/c1-3-5-7-12(16,9-10(13)14)11(15)17-8-6-4-2/h16H,3-9H2,1-2H3,(H,13,14)
InChIKeyBAXWNFZZFBORHO-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.73
Rot. Bonds9

About 3-butoxycarbonyl-3-hydroxyheptanoic acid

3-butoxycarbonyl-3-hydroxyheptanoic acid (PubChem CID 89400300) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 3-butoxycarbonyl-3-hydroxyheptanoic acid.

Molecular Properties

Compound Name3-butoxycarbonyl-3-hydroxyheptanoic acid
PubChem CID89400300
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name3-butoxycarbonyl-3-hydroxyheptanoic acid
SMILESCCCCOC(=O)C(O)(CCCC)CC(=O)O
InChIInChI=1S/C12H22O5/c1-3-5-7-12(16,9-10(13)14)11(15)17-8-6-4-2/h16H,3-9H2,1-2H3,(H,13,14)
InChIKeyBAXWNFZZFBORHO-UHFFFAOYSA-N
XLogP1.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

octyl 2-dodecyl-2-hydroxyoctadecanoate
CID 87083782
dibutyl 2,3-dibutyl-2,3-dihydroxybutanedioate
CID 89262436
tributyl 2-hydroxypropane-1,2,3-tricarboxylate;hydrate
CID 141282319
hexyl 2-ethyl-2-hydroxyoctadecanoate
CID 87284939
butan-1-ol;2-hydroxypropane-1,2,3-tricarboxylic acid;octane;tributyl 2-hydroxypropane-1,2,3-tricarboxylate;dihydrate
CID 160586008
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methoxycarbonyl]-3-hydroxyheptanoic acid
CID 161435148
pentyl 2-ethyl-2-hydroxypentanoate
CID 174930483
3-butoxycarbonyl-3,4-dimethylpentanoic acid
CID 126712682
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
2-(2-hexacosoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 175138993

Frequently Asked Questions

What is the IUPAC name of 3-butoxycarbonyl-3-hydroxyheptanoic acid?
The IUPAC name of 3-butoxycarbonyl-3-hydroxyheptanoic acid (CID 89400300) is 3-butoxycarbonyl-3-hydroxyheptanoic acid.
What is the SMILES notation for 3-butoxycarbonyl-3-hydroxyheptanoic acid?
The canonical SMILES for 3-butoxycarbonyl-3-hydroxyheptanoic acid is CCCCOC(=O)C(O)(CCCC)CC(=O)O.
What is the InChIKey of 3-butoxycarbonyl-3-hydroxyheptanoic acid?
The InChIKey is BAXWNFZZFBORHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-3-5-7-12(16,9-10(13)14)11(15)17-8-6-4-2/h16H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 3-butoxycarbonyl-3-hydroxyheptanoic acid?
3-butoxycarbonyl-3-hydroxyheptanoic acid has a molecular weight of 246.30 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxycarbonyl-3-hydroxyheptanoic acid is sourced from PubChem (CID 89400300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).