4-(diethoxymethyl)-2-methylhexanoic acid

C12H24O4 — CID 18716741

IUPAC4-(diethoxymethyl)-2-methylhexanoic acid
SMILESCCOC(OCC)C(CC)CC(C)C(=O)O
InChIInChI=1S/C12H24O4/c1-5-10(8-9(4)11(13)14)12(15-6-2)16-7-3/h9-10,12H,5-8H2,1-4H3,(H,13,14)
InChIKeyFOWSIDHYTFHKBF-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.52
Rot. Bonds9

About 4-(diethoxymethyl)-2-methylhexanoic acid

4-(diethoxymethyl)-2-methylhexanoic acid (PubChem CID 18716741) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 4-(diethoxymethyl)-2-methylhexanoic acid.

Molecular Properties

Compound Name4-(diethoxymethyl)-2-methylhexanoic acid
PubChem CID18716741
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name4-(diethoxymethyl)-2-methylhexanoic acid
SMILESCCOC(OCC)C(CC)CC(C)C(=O)O
InChIInChI=1S/C12H24O4/c1-5-10(8-9(4)11(13)14)12(15-6-2)16-7-3/h9-10,12H,5-8H2,1-4H3,(H,13,14)
InChIKeyFOWSIDHYTFHKBF-UHFFFAOYSA-N
XLogP2.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.52
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-(diethoxymethyl)-2-methylhexanoic acid?
The IUPAC name of 4-(diethoxymethyl)-2-methylhexanoic acid (CID 18716741) is 4-(diethoxymethyl)-2-methylhexanoic acid.
What is the SMILES notation for 4-(diethoxymethyl)-2-methylhexanoic acid?
The canonical SMILES for 4-(diethoxymethyl)-2-methylhexanoic acid is CCOC(OCC)C(CC)CC(C)C(=O)O.
What is the InChIKey of 4-(diethoxymethyl)-2-methylhexanoic acid?
The InChIKey is FOWSIDHYTFHKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-5-10(8-9(4)11(13)14)12(15-6-2)16-7-3/h9-10,12H,5-8H2,1-4H3,(H,13,14).
What are the key properties of 4-(diethoxymethyl)-2-methylhexanoic acid?
4-(diethoxymethyl)-2-methylhexanoic acid has a molecular weight of 232.32 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-2-methylhexanoic acid is sourced from PubChem (CID 18716741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).