6,6-dimethoxyhexanoic acid

C8H16O4 — CID 10986807

IUPAC6,6-dimethoxyhexanoic acid
SMILESCOC(CCCCC(=O)O)OC
InChIInChI=1S/C8H16O4/c1-11-8(12-2)6-4-3-5-7(9)10/h8H,3-6H2,1-2H3,(H,9,10)
InChIKeyDYGKLHQONXPPKW-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.25
Rot. Bonds7

About 6,6-dimethoxyhexanoic acid

6,6-dimethoxyhexanoic acid (PubChem CID 10986807) has the molecular formula C8H16O4 and a molecular weight of 176.21 g/mol. Its IUPAC name is 6,6-dimethoxyhexanoic acid.

Molecular Properties

Compound Name6,6-dimethoxyhexanoic acid
PubChem CID10986807
Molecular FormulaC8H16O4
Molecular Weight176.21 g/mol
Exact Mass176.10
IUPAC Name6,6-dimethoxyhexanoic acid
SMILESCOC(CCCCC(=O)O)OC
InChIInChI=1S/C8H16O4/c1-11-8(12-2)6-4-3-5-7(9)10/h8H,3-6H2,1-2H3,(H,9,10)
InChIKeyDYGKLHQONXPPKW-UHFFFAOYSA-N
XLogP1.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.25
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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Related Compounds

1-Ethyl hexanedioate
CID 12295
9,9-dimethoxynonanoic Acid
CID 11020360
6-Ethoxyhexanoic acid
CID 23190866
6-Oxo-6-propoxyhexanoic acid
CID 245565
6-Butoxy-6-oxohexanoic acid
CID 254533
Adipic acid pentyl ester
CID 11287381
Hexanedioic acid, monohexyl ester
CID 11736369
Heptanoic acid, 7,7-dimethoxy-
CID 554540
Methyl 6,6-dimethoxyhexanoate
CID 11041551
Dimethyl carbonate;hexane-1,6-diol;oxepan-2-one
CID 170853173
Ethoxycarbonyl hexanoate
CID 12550025
10-(Methoxymethoxy)decanoic acid
CID 19032994

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethoxyhexanoic acid?
The IUPAC name of 6,6-dimethoxyhexanoic acid (CID 10986807) is 6,6-dimethoxyhexanoic acid.
What is the SMILES notation for 6,6-dimethoxyhexanoic acid?
The canonical SMILES for 6,6-dimethoxyhexanoic acid is COC(CCCCC(=O)O)OC.
What is the InChIKey of 6,6-dimethoxyhexanoic acid?
The InChIKey is DYGKLHQONXPPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4/c1-11-8(12-2)6-4-3-5-7(9)10/h8H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 6,6-dimethoxyhexanoic acid?
6,6-dimethoxyhexanoic acid has a molecular weight of 176.21 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethoxyhexanoic acid is sourced from PubChem (CID 10986807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).