2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid

C13H26O4 — CID 114993208

IUPAC2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid
SMILESCCC(C)CC(CC)(OCCCOC)C(=O)O
InChIInChI=1S/C13H26O4/c1-5-11(3)10-13(6-2,12(14)15)17-9-7-8-16-4/h11H,5-10H2,1-4H3,(H,14,15)
InChIKeyHMBCZTBSBPVSAO-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.71
Rot. Bonds10

About 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid

2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid (PubChem CID 114993208) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid.

Molecular Properties

Compound Name2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid
PubChem CID114993208
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid
SMILESCCC(C)CC(CC)(OCCCOC)C(=O)O
InChIInChI=1S/C13H26O4/c1-5-11(3)10-13(6-2,12(14)15)17-9-7-8-16-4/h11H,5-10H2,1-4H3,(H,14,15)
InChIKeyHMBCZTBSBPVSAO-UHFFFAOYSA-N
XLogP2.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethoxyethoxy)-2-ethyl-4-methylhexanoic acid
CID 114993210
2-(3-methoxypropoxy)-2-propylpentanoic acid
CID 114993502
2-ethyl-2-(2-methoxyethylsulfanyl)-4-methylhexanoic acid
CID 114992421
2-decoxy-2-ethylbutanoic acid
CID 138578040
3-methoxypropyl 3-methylpentanoate
CID 87360755
2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid
CID 114993503
2-butoxy-2-ethyloctadecanoic acid
CID 87089567
2-(2-chloroethoxy)-2-ethylbutanoic acid
CID 83226256
2-ethyl-2-(3-methoxypropylsulfonylamino)butanoic acid
CID 79806636
2-[3-(1,2,3-tricarboxypropan-2-yloxy)propoxy]propane-1,2,3-tricarboxylic acid
CID 58640862
2,2,4-trimethylhexanoic acid
CID 15564208
2-butoxy-2-propylpentanoic acid
CID 114989192

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid?
The IUPAC name of 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid (CID 114993208) is 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid.
What is the SMILES notation for 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid?
The canonical SMILES for 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid is CCC(C)CC(CC)(OCCCOC)C(=O)O.
What is the InChIKey of 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid?
The InChIKey is HMBCZTBSBPVSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-5-11(3)10-13(6-2,12(14)15)17-9-7-8-16-4/h11H,5-10H2,1-4H3,(H,14,15).
What are the key properties of 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid?
2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid has a molecular weight of 246.35 g/mol, XLogP of 2.71, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-(3-methoxypropoxy)-4-methylhexanoic acid is sourced from PubChem (CID 114993208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).