4-(dimethoxymethyl)-2-methylhexanoic acid

C10H20O4 — CID 18716743

IUPAC4-(dimethoxymethyl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(OC)OC
InChIInChI=1S/C10H20O4/c1-5-8(10(13-3)14-4)6-7(2)9(11)12/h7-8,10H,5-6H2,1-4H3,(H,11,12)
InChIKeyWQTPUUSRGFXUAS-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.74
Rot. Bonds7

About 4-(dimethoxymethyl)-2-methylhexanoic acid

4-(dimethoxymethyl)-2-methylhexanoic acid (PubChem CID 18716743) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is 4-(dimethoxymethyl)-2-methylhexanoic acid.

Molecular Properties

Compound Name4-(dimethoxymethyl)-2-methylhexanoic acid
PubChem CID18716743
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Name4-(dimethoxymethyl)-2-methylhexanoic acid
SMILESCCC(CC(C)C(=O)O)C(OC)OC
InChIInChI=1S/C10H20O4/c1-5-8(10(13-3)14-4)6-7(2)9(11)12/h7-8,10H,5-6H2,1-4H3,(H,11,12)
InChIKeyWQTPUUSRGFXUAS-UHFFFAOYSA-N
XLogP1.74
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(dimethoxymethyl)-2-methylhexanoic acid?
The IUPAC name of 4-(dimethoxymethyl)-2-methylhexanoic acid (CID 18716743) is 4-(dimethoxymethyl)-2-methylhexanoic acid.
What is the SMILES notation for 4-(dimethoxymethyl)-2-methylhexanoic acid?
The canonical SMILES for 4-(dimethoxymethyl)-2-methylhexanoic acid is CCC(CC(C)C(=O)O)C(OC)OC.
What is the InChIKey of 4-(dimethoxymethyl)-2-methylhexanoic acid?
The InChIKey is WQTPUUSRGFXUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O4/c1-5-8(10(13-3)14-4)6-7(2)9(11)12/h7-8,10H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 4-(dimethoxymethyl)-2-methylhexanoic acid?
4-(dimethoxymethyl)-2-methylhexanoic acid has a molecular weight of 204.27 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxymethyl)-2-methylhexanoic acid is sourced from PubChem (CID 18716743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).