2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid

C12H24O4 — CID 114993503

IUPAC2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid
SMILESCOCCCOC(C)(CCC(C)C)C(=O)O
InChIInChI=1S/C12H24O4/c1-10(2)6-7-12(3,11(13)14)16-9-5-8-15-4/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyULQDLQCTDCBZHS-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.32
Rot. Bonds9

About 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid

2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid (PubChem CID 114993503) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid.

Molecular Properties

Compound Name2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid
PubChem CID114993503
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid
SMILESCOCCCOC(C)(CCC(C)C)C(=O)O
InChIInChI=1S/C12H24O4/c1-10(2)6-7-12(3,11(13)14)16-9-5-8-15-4/h10H,5-9H2,1-4H3,(H,13,14)
InChIKeyULQDLQCTDCBZHS-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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-Methyloxane-2-carboxylic acid
CID 12939291
1-Ethoxycyclopentane-1-carboxylic acid
CID 18953073
2-(Tert-butoxy)hexanoic acid
CID 104082301
2-(Ethoxycarbonyl)oxane-2-carboxylic acid
CID 146049463
4-Methoxy-2,2-dimethyloxane-4-carboxylic acid
CID 116769577
Butyl 2-hydroxy-2-methyl-3-oxohexanoate
CID 23618765
Dimethyl 2-butyl-2-hydroxypropanedioate
CID 46221342
1-O-ethyl 3-O-propan-2-yl 2-butyl-2-hydroxypropanedioate
CID 101505042
4-Methyl-2-(2-methylpropanoyloxy)pentanoic acid
CID 123473198
2-Butyl-2-(2-fluoroethoxy)propanedioic acid
CID 142782229
2-(2-Fluoroethoxy)-5-methylhexanoic acid
CID 153895520
Ethyl 2-ethyl-2-hydroxy-5-methylhexanoate
CID 296024

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid?
The IUPAC name of 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid (CID 114993503) is 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid.
What is the SMILES notation for 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid?
The canonical SMILES for 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid is COCCCOC(C)(CCC(C)C)C(=O)O.
What is the InChIKey of 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid?
The InChIKey is ULQDLQCTDCBZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O4/c1-10(2)6-7-12(3,11(13)14)16-9-5-8-15-4/h10H,5-9H2,1-4H3,(H,13,14).
What are the key properties of 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid?
2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid has a molecular weight of 232.32 g/mol, XLogP of 2.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid is sourced from PubChem (CID 114993503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).