3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid

C12H22O7 — CID 146586702

IUPAC3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid
SMILESCCC(CC(=O)OCC(CC(=O)O)(OC)OC)OC
InChIInChI=1S/C12H22O7/c1-5-9(16-2)6-11(15)19-8-12(17-3,18-4)7-10(13)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyFZZWCJDGDUHPJH-UHFFFAOYSA-N
MW278.30 g/mol
LogP0.81
Rot. Bonds10

About 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid

3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid (PubChem CID 146586702) has the molecular formula C12H22O7 and a molecular weight of 278.30 g/mol. Its IUPAC name is 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid.

Molecular Properties

Compound Name3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid
PubChem CID146586702
Molecular FormulaC12H22O7
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid
SMILESCCC(CC(=O)OCC(CC(=O)O)(OC)OC)OC
InChIInChI=1S/C12H22O7/c1-5-9(16-2)6-11(15)19-8-12(17-3,18-4)7-10(13)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyFZZWCJDGDUHPJH-UHFFFAOYSA-N
XLogP0.81
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid?
The IUPAC name of 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid (CID 146586702) is 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid.
What is the SMILES notation for 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid?
The canonical SMILES for 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid is CCC(CC(=O)OCC(CC(=O)O)(OC)OC)OC.
What is the InChIKey of 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid?
The InChIKey is FZZWCJDGDUHPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O7/c1-5-9(16-2)6-11(15)19-8-12(17-3,18-4)7-10(13)14/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid?
3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid has a molecular weight of 278.30 g/mol, XLogP of 0.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethoxy-4-(3-methoxypentanoyloxy)butanoic acid is sourced from PubChem (CID 146586702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).