2-methoxycarbonyl-2-methyloctanoic acid

C11H20O4 — CID 13460046

IUPAC2-methoxycarbonyl-2-methyloctanoic acid
SMILESCCCCCCC(C)(C(=O)O)C(=O)OC
InChIInChI=1S/C11H20O4/c1-4-5-6-7-8-11(2,9(12)13)10(14)15-3/h4-8H2,1-3H3,(H,12,13)
InChIKeyXSNCMPJDEXEPAW-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.22
Rot. Bonds7

About 2-methoxycarbonyl-2-methyloctanoic acid

2-methoxycarbonyl-2-methyloctanoic acid (PubChem CID 13460046) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-methyloctanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-methyloctanoic acid
PubChem CID13460046
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-methoxycarbonyl-2-methyloctanoic acid
SMILESCCCCCCC(C)(C(=O)O)C(=O)OC
InChIInChI=1S/C11H20O4/c1-4-5-6-7-8-11(2,9(12)13)10(14)15-3/h4-8H2,1-3H3,(H,12,13)
InChIKeyXSNCMPJDEXEPAW-UHFFFAOYSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Octanedioic acid, 2,2,7,7-tetramethyl-
CID 204478
n-Pentylmalonic acid
CID 12034
Hexylmalonic acid
CID 351486
2,2-Dimethyloctanoic acid
CID 62847
2,2-Dimethyldecanoic acid
CID 219315
2,2-Dimethylnonanoic acid
CID 2736270
n-Heptylmalonic acid
CID 136574
Propanedioic acid, 2-octadecyl-
CID 78228
Decanedioic acid, 2,2,9,9-tetramethyl-
CID 211035
Undecanedioic acid, 2,2,10,10-tetramethyl-
CID 211036
Dodecanedioic acid, 2,2,11,11-tetramethyl-
CID 211037
2-Octylmalonic acid
CID 12972

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-methyloctanoic acid?
The IUPAC name of 2-methoxycarbonyl-2-methyloctanoic acid (CID 13460046) is 2-methoxycarbonyl-2-methyloctanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-methyloctanoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-methyloctanoic acid is CCCCCCC(C)(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonyl-2-methyloctanoic acid?
The InChIKey is XSNCMPJDEXEPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-5-6-7-8-11(2,9(12)13)10(14)15-3/h4-8H2,1-3H3,(H,12,13).
What are the key properties of 2-methoxycarbonyl-2-methyloctanoic acid?
2-methoxycarbonyl-2-methyloctanoic acid has a molecular weight of 216.28 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-methyloctanoic acid is sourced from PubChem (CID 13460046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).