2-cyclopropyl-2-(4-methylpentoxy)propanoic acid

C12H22O3 — CID 114988128

IUPAC2-cyclopropyl-2-(4-methylpentoxy)propanoic acid
SMILESCC(C)CCCOC(C)(C(=O)O)C1CC1
InChIInChI=1S/C12H22O3/c1-9(2)5-4-8-15-12(3,11(13)14)10-6-7-10/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyZBGZXNXAMPLNCA-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.69
Rot. Bonds7

About 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid

2-cyclopropyl-2-(4-methylpentoxy)propanoic acid (PubChem CID 114988128) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-(4-methylpentoxy)propanoic acid
PubChem CID114988128
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name2-cyclopropyl-2-(4-methylpentoxy)propanoic acid
SMILESCC(C)CCCOC(C)(C(=O)O)C1CC1
InChIInChI=1S/C12H22O3/c1-9(2)5-4-8-15-12(3,11(13)14)10-6-7-10/h9-10H,4-8H2,1-3H3,(H,13,14)
InChIKeyZBGZXNXAMPLNCA-UHFFFAOYSA-N
XLogP2.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,5-dimethyl-2-(4-methylpentoxy)hexanoic acid
CID 114994396
2-cyclopentyl-2-methoxycarbonyl-6-methylheptanoic acid
CID 103974712
4-methylpentyl cyclopropanecarboxylate
CID 550148
4,4,4-trifluoro-3-(4-methylpentoxy)butanoic acid
CID 63072939
2-(14-methylpentadecoxy)propane-1,2,3-tricarboxylic acid
CID 175054838
bis(4-methylpentyl) 2,3-dicyclohexylbutanedioate
CID 141183433
2-amino-2-methyl-4-(4-methylpentoxy)pentanoic acid
CID 64708384
2-(3-methoxypropoxy)-2,5-dimethylhexanoic acid
CID 114993503
methyl 2,2-dimethyl-3-(4-methylpentoxy)propanoate
CID 79623214
4-methylpentyl cyclopentanecarboxylate
CID 566242
3,3-dimethyl-1-[2-(4-methylpentoxy)ethoxy]butan-2-one
CID 169040434
4-O-(4-tert-butylcyclohexyl) 1-O-(4-methylpentyl) benzene-1,4-dicarboxylate
CID 91724643

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid?
The IUPAC name of 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid (CID 114988128) is 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid.
What is the SMILES notation for 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid?
The canonical SMILES for 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid is CC(C)CCCOC(C)(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid?
The InChIKey is ZBGZXNXAMPLNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(2)5-4-8-15-12(3,11(13)14)10-6-7-10/h9-10H,4-8H2,1-3H3,(H,13,14).
What are the key properties of 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid?
2-cyclopropyl-2-(4-methylpentoxy)propanoic acid has a molecular weight of 214.30 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-(4-methylpentoxy)propanoic acid is sourced from PubChem (CID 114988128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).