2-methoxycarbonyl-2,4-dimethylheptanoic acid

C11H20O4 — CID 114899555

IUPAC2-methoxycarbonyl-2,4-dimethylheptanoic acid
SMILESCCCC(C)CC(C)(C(=O)O)C(=O)OC
InChIInChI=1S/C11H20O4/c1-5-6-8(2)7-11(3,9(12)13)10(14)15-4/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeySAFSANLEMQBMKW-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.08
Rot. Bonds6

About 2-methoxycarbonyl-2,4-dimethylheptanoic acid

2-methoxycarbonyl-2,4-dimethylheptanoic acid (PubChem CID 114899555) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-methoxycarbonyl-2,4-dimethylheptanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2,4-dimethylheptanoic acid
PubChem CID114899555
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-methoxycarbonyl-2,4-dimethylheptanoic acid
SMILESCCCC(C)CC(C)(C(=O)O)C(=O)OC
InChIInChI=1S/C11H20O4/c1-5-6-8(2)7-11(3,9(12)13)10(14)15-4/h8H,5-7H2,1-4H3,(H,12,13)
InChIKeySAFSANLEMQBMKW-UHFFFAOYSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,2,4,4,6-pentamethylnonanoic acid
CID 143847726
dimethyl 2-cyclopentyl-2-(2-methylpentyl)propanedioate
CID 103973134
2-(aminomethyl)-3-methoxy-2-methyl-3-oxopropanoic acid
CID 150035769
2-ethoxycarbonyl-4-methyl-2-propylheptanoic acid
CID 103974176
2,4-dimethyl-2-phenoxyheptanoic acid
CID 174503954
4-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)heptanoic acid
CID 106489172
methyl 2,2-dimethyl-3-pentan-2-yloxypropanoate
CID 102980035
methyl 3-amino-2,2-dimethylhexanoate
CID 115014178
methyl 2-amino-2-methyl-4-[methyl(pentan-2-yl)amino]pentanoate
CID 64710385
methyl 2-aminopentanoate
CID 533890
methyl 2-hydroxy-2-methyl-3-(pentan-2-ylamino)propanoate
CID 104643624
2-methyl-2-(3-methylhexanoylamino)butanoic acid
CID 119199351

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2,4-dimethylheptanoic acid?
The IUPAC name of 2-methoxycarbonyl-2,4-dimethylheptanoic acid (CID 114899555) is 2-methoxycarbonyl-2,4-dimethylheptanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2,4-dimethylheptanoic acid?
The canonical SMILES for 2-methoxycarbonyl-2,4-dimethylheptanoic acid is CCCC(C)CC(C)(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonyl-2,4-dimethylheptanoic acid?
The InChIKey is SAFSANLEMQBMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-5-6-8(2)7-11(3,9(12)13)10(14)15-4/h8H,5-7H2,1-4H3,(H,12,13).
What are the key properties of 2-methoxycarbonyl-2,4-dimethylheptanoic acid?
2-methoxycarbonyl-2,4-dimethylheptanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2,4-dimethylheptanoic acid is sourced from PubChem (CID 114899555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).