2,2-bis(4-acetyloxybutyl)propanedioic acid

C15H24O8 — CID 122217541

IUPAC2,2-bis(4-acetyloxybutyl)propanedioic acid
SMILESCC(=O)OCCCCC(CCCCOC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C15H24O8/c1-11(16)22-9-5-3-7-15(13(18)19,14(20)21)8-4-6-10-23-12(2)17/h3-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJSKSENVGRDNGII-UHFFFAOYSA-N
MW332.35 g/mol
LogP1.61
Rot. Bonds12

About 2,2-bis(4-acetyloxybutyl)propanedioic acid

2,2-bis(4-acetyloxybutyl)propanedioic acid (PubChem CID 122217541) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is 2,2-bis(4-acetyloxybutyl)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(4-acetyloxybutyl)propanedioic acid
PubChem CID122217541
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Name2,2-bis(4-acetyloxybutyl)propanedioic acid
SMILESCC(=O)OCCCCC(CCCCOC(C)=O)(C(=O)O)C(=O)O
InChIInChI=1S/C15H24O8/c1-11(16)22-9-5-3-7-15(13(18)19,14(20)21)8-4-6-10-23-12(2)17/h3-10H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyJSKSENVGRDNGII-UHFFFAOYSA-N
XLogP1.61
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetyloxybutyl)-2-ethylpropanedioic acid
CID 122217540
11-acetyloxyundecyl acetate
CID 87784419
7,7-diethylnonyl acetate
CID 161418665
5-acetyloxypentanoic acid
CID 12642003
acetic acid;octyl acetate
CID 87556300
13-acetyloxytridecanoic acid
CID 10084643
calcium;hydride;octadecyl acetate
CID 174802798
22-acetyloxydocosanoic acid
CID 91481566
5-acetyloxy-2-(dimethylamino)-2-methylpentanoic acid
CID 174754144
copper;4-hydroxybutyl acetate
CID 174883849
methane;4-methoxybutyl acetate
CID 160669604
acetic acid;butyl acetate
CID 158450873

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-acetyloxybutyl)propanedioic acid?
The IUPAC name of 2,2-bis(4-acetyloxybutyl)propanedioic acid (CID 122217541) is 2,2-bis(4-acetyloxybutyl)propanedioic acid.
What is the SMILES notation for 2,2-bis(4-acetyloxybutyl)propanedioic acid?
The canonical SMILES for 2,2-bis(4-acetyloxybutyl)propanedioic acid is CC(=O)OCCCCC(CCCCOC(C)=O)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(4-acetyloxybutyl)propanedioic acid?
The InChIKey is JSKSENVGRDNGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O8/c1-11(16)22-9-5-3-7-15(13(18)19,14(20)21)8-4-6-10-23-12(2)17/h3-10H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2,2-bis(4-acetyloxybutyl)propanedioic acid?
2,2-bis(4-acetyloxybutyl)propanedioic acid has a molecular weight of 332.35 g/mol, XLogP of 1.61, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-acetyloxybutyl)propanedioic acid is sourced from PubChem (CID 122217541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).