2-(4-methylheptan-4-yl)propanedioic acid

C11H20O4 — CID 138593580

IUPAC2-(4-methylheptan-4-yl)propanedioic acid
SMILESCCCC(C)(CCC)C(C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-6-11(3,7-5-2)8(9(12)13)10(14)15/h8H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyJPNGYAYPEQRFLW-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.38
Rot. Bonds7

About 2-(4-methylheptan-4-yl)propanedioic acid

2-(4-methylheptan-4-yl)propanedioic acid (PubChem CID 138593580) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-(4-methylheptan-4-yl)propanedioic acid.

Molecular Properties

Compound Name2-(4-methylheptan-4-yl)propanedioic acid
PubChem CID138593580
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name2-(4-methylheptan-4-yl)propanedioic acid
SMILESCCCC(C)(CCC)C(C(=O)O)C(=O)O
InChIInChI=1S/C11H20O4/c1-4-6-11(3,7-5-2)8(9(12)13)10(14)15/h8H,4-7H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyJPNGYAYPEQRFLW-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(difluoromethyl)-4-methylheptanoic acid
CID 129061110
(4S)-2-amino-4-(difluoromethyl)-4-methylheptanoic acid
CID 167281606
2-methoxysilyl-3-methyl-3-propylhexanoic acid
CID 151163384
2-(2-methyltridecan-2-yl)propanedioic acid
CID 88734805
3-methyl-3-propylhexan-2-ol
CID 20501676
3-hydroxy-2,3-dimethylhexanoic acid
CID 14452464
2-tert-butyl-3-methyl-2-propylbutanedioic acid
CID 88879853
2,4-dimethyl-3,3,4-tripropylheptanoic acid
CID 89380229
2-(2-methylpentan-2-yl)butanedioic acid
CID 121418792
2,2-dimethylbutane-1,1,4-tricarboxylic acid
CID 86125783
2-[1,1-bis(1,2,2,6,6-pentamethylpiperidin-4-yl)butyl]propanedioic acid
CID 71059725
2-carbamoyl-4,4-dimethylheptanoic acid
CID 87260001

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylheptan-4-yl)propanedioic acid?
The IUPAC name of 2-(4-methylheptan-4-yl)propanedioic acid (CID 138593580) is 2-(4-methylheptan-4-yl)propanedioic acid.
What is the SMILES notation for 2-(4-methylheptan-4-yl)propanedioic acid?
The canonical SMILES for 2-(4-methylheptan-4-yl)propanedioic acid is CCCC(C)(CCC)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(4-methylheptan-4-yl)propanedioic acid?
The InChIKey is JPNGYAYPEQRFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-6-11(3,7-5-2)8(9(12)13)10(14)15/h8H,4-7H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-(4-methylheptan-4-yl)propanedioic acid?
2-(4-methylheptan-4-yl)propanedioic acid has a molecular weight of 216.28 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylheptan-4-yl)propanedioic acid is sourced from PubChem (CID 138593580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).