7,7-dimethoxyheptanoic acid

C9H18O4 — CID 554540

IUPAC7,7-dimethoxyheptanoic acid
SMILESCOC(CCCCCC(=O)O)OC
InChIInChI=1S/C9H18O4/c1-12-9(13-2)7-5-3-4-6-8(10)11/h9H,3-7H2,1-2H3,(H,10,11)
InChIKeyDJDICBDCFAGAMO-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.64
Rot. Bonds8

About 7,7-dimethoxyheptanoic acid

7,7-dimethoxyheptanoic acid (PubChem CID 554540) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 7,7-dimethoxyheptanoic acid.

Molecular Properties

Compound Name7,7-dimethoxyheptanoic acid
PubChem CID554540
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name7,7-dimethoxyheptanoic acid
SMILESCOC(CCCCCC(=O)O)OC
InChIInChI=1S/C9H18O4/c1-12-9(13-2)7-5-3-4-6-8(10)11/h9H,3-7H2,1-2H3,(H,10,11)
InChIKeyDJDICBDCFAGAMO-UHFFFAOYSA-N
XLogP1.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethoxyheptanoic acid?
The IUPAC name of 7,7-dimethoxyheptanoic acid (CID 554540) is 7,7-dimethoxyheptanoic acid.
What is the SMILES notation for 7,7-dimethoxyheptanoic acid?
The canonical SMILES for 7,7-dimethoxyheptanoic acid is COC(CCCCCC(=O)O)OC.
What is the InChIKey of 7,7-dimethoxyheptanoic acid?
The InChIKey is DJDICBDCFAGAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-12-9(13-2)7-5-3-4-6-8(10)11/h9H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 7,7-dimethoxyheptanoic acid?
7,7-dimethoxyheptanoic acid has a molecular weight of 190.24 g/mol, XLogP of 1.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethoxyheptanoic acid is sourced from PubChem (CID 554540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).