2-heptyl-2-methylpropanedioic acid

C11H20O4 — CID 89147986

IUPAC2-heptyl-2-methylpropanedioic acid
SMILESCCCCCCCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-3-4-5-6-7-8-11(2,9(12)13)10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeySKWLDVDRFSGXOV-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.52
Rot. Bonds8

About 2-heptyl-2-methylpropanedioic acid

2-heptyl-2-methylpropanedioic acid (PubChem CID 89147986) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-heptyl-2-methylpropanedioic acid.

Molecular Properties

Compound Name2-heptyl-2-methylpropanedioic acid
PubChem CID89147986
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-heptyl-2-methylpropanedioic acid
SMILESCCCCCCCC(C)(C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-3-4-5-6-7-8-11(2,9(12)13)10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15)
InChIKeySKWLDVDRFSGXOV-UHFFFAOYSA-N
XLogP2.52
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-2-octadeca-9,12-dienylpropanedioic acid
CID 173462523
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-(diethylcarbamoyl)-2-methylpentadecanoic acid
CID 101279101
2-(butylcarbamoyl)-2-methyloctanoic acid
CID 140981558
2-decyl-2-methyltetradecanoic acid
CID 611890
2,2-dimethyldocosanoic acid
CID 23471202
2-hexyl-2-methyldecanoic acid
CID 86051716
2-decyl-2-methylicosanoic acid
CID 174997379
tris(2,2-dimethyldecanoic acid);neodymium
CID 162514792
2-[bis(2-hydroxyethyl)carbamoyl]-2-methylhexadecanoic acid
CID 101279151
2-(4-hydroxybutyl)-2-methylpropanedioic acid
CID 11788743

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-2-methylpropanedioic acid?
The IUPAC name of 2-heptyl-2-methylpropanedioic acid (CID 89147986) is 2-heptyl-2-methylpropanedioic acid.
What is the SMILES notation for 2-heptyl-2-methylpropanedioic acid?
The canonical SMILES for 2-heptyl-2-methylpropanedioic acid is CCCCCCCC(C)(C(=O)O)C(=O)O.
What is the InChIKey of 2-heptyl-2-methylpropanedioic acid?
The InChIKey is SKWLDVDRFSGXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-3-4-5-6-7-8-11(2,9(12)13)10(14)15/h3-8H2,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-heptyl-2-methylpropanedioic acid?
2-heptyl-2-methylpropanedioic acid has a molecular weight of 216.28 g/mol, XLogP of 2.52, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2-methylpropanedioic acid is sourced from PubChem (CID 89147986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).