2-methoxycarbonyl-2-methylnonanoic acid

C12H22O4 — CID 13460048

IUPAC2-methoxycarbonyl-2-methylnonanoic acid
SMILESCCCCCCCC(C)(C(=O)O)C(=O)OC
InChIInChI=1S/C12H22O4/c1-4-5-6-7-8-9-12(2,10(13)14)11(15)16-3/h4-9H2,1-3H3,(H,13,14)
InChIKeyWVGHCRMWGJXOGB-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.61
Rot. Bonds8

About 2-methoxycarbonyl-2-methylnonanoic acid

2-methoxycarbonyl-2-methylnonanoic acid (PubChem CID 13460048) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is 2-methoxycarbonyl-2-methylnonanoic acid.

Molecular Properties

Compound Name2-methoxycarbonyl-2-methylnonanoic acid
PubChem CID13460048
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name2-methoxycarbonyl-2-methylnonanoic acid
SMILESCCCCCCCC(C)(C(=O)O)C(=O)OC
InChIInChI=1S/C12H22O4/c1-4-5-6-7-8-9-12(2,10(13)14)11(15)16-3/h4-9H2,1-3H3,(H,13,14)
InChIKeyWVGHCRMWGJXOGB-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.61
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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Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonyl-2-methylnonanoic acid?
The IUPAC name of 2-methoxycarbonyl-2-methylnonanoic acid (CID 13460048) is 2-methoxycarbonyl-2-methylnonanoic acid.
What is the SMILES notation for 2-methoxycarbonyl-2-methylnonanoic acid?
The canonical SMILES for 2-methoxycarbonyl-2-methylnonanoic acid is CCCCCCCC(C)(C(=O)O)C(=O)OC.
What is the InChIKey of 2-methoxycarbonyl-2-methylnonanoic acid?
The InChIKey is WVGHCRMWGJXOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-5-6-7-8-9-12(2,10(13)14)11(15)16-3/h4-9H2,1-3H3,(H,13,14).
What are the key properties of 2-methoxycarbonyl-2-methylnonanoic acid?
2-methoxycarbonyl-2-methylnonanoic acid has a molecular weight of 230.30 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonyl-2-methylnonanoic acid is sourced from PubChem (CID 13460048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).