2-methyl-2-(2-propylheptyl)butanedioic acid

C15H28O4 — CID 87579360

IUPAC2-methyl-2-(2-propylheptyl)butanedioic acid
SMILESCCCCCC(CCC)CC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H28O4/c1-4-6-7-9-12(8-5-2)10-15(3,14(18)19)11-13(16)17/h12H,4-11H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFNUWEXHJKCRUHU-UHFFFAOYSA-N
MW272.38 g/mol
LogP3.94
Rot. Bonds11

About 2-methyl-2-(2-propylheptyl)butanedioic acid

2-methyl-2-(2-propylheptyl)butanedioic acid (PubChem CID 87579360) has the molecular formula C15H28O4 and a molecular weight of 272.38 g/mol. Its IUPAC name is 2-methyl-2-(2-propylheptyl)butanedioic acid.

Molecular Properties

Compound Name2-methyl-2-(2-propylheptyl)butanedioic acid
PubChem CID87579360
Molecular FormulaC15H28O4
Molecular Weight272.38 g/mol
Exact Mass272.20
IUPAC Name2-methyl-2-(2-propylheptyl)butanedioic acid
SMILESCCCCCC(CCC)CC(C)(CC(=O)O)C(=O)O
InChIInChI=1S/C15H28O4/c1-4-6-7-9-12(8-5-2)10-15(3,14(18)19)11-13(16)17/h12H,4-11H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyFNUWEXHJKCRUHU-UHFFFAOYSA-N
XLogP3.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(2-octyldodecyl)octadecanoic acid
CID 170305076
2-(2-butylnonyl)-2-methyloctadecanoic acid
CID 175151563
2-(2-butyloctyl)-2-methyldecanedioic acid
CID 87569351
2-iodo-2-(2-propylheptyl)heptanedioic acid
CID 87578867
2-methylundecyl 2-methyl-2-nonyl-4-propyltetradecanoate
CID 175151526
3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131
3,3-dimethyl-2-nonylpentanedioic acid
CID 87252473
23-pentylpentatetracontanedioic acid
CID 141048477
4-decyl-11-pentylnonadecanoic acid
CID 57279723
10-hexyloctadecanoic acid
CID 91174619
3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
CID 87784731

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2-propylheptyl)butanedioic acid?
The IUPAC name of 2-methyl-2-(2-propylheptyl)butanedioic acid (CID 87579360) is 2-methyl-2-(2-propylheptyl)butanedioic acid.
What is the SMILES notation for 2-methyl-2-(2-propylheptyl)butanedioic acid?
The canonical SMILES for 2-methyl-2-(2-propylheptyl)butanedioic acid is CCCCCC(CCC)CC(C)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-methyl-2-(2-propylheptyl)butanedioic acid?
The InChIKey is FNUWEXHJKCRUHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4/c1-4-6-7-9-12(8-5-2)10-15(3,14(18)19)11-13(16)17/h12H,4-11H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 2-methyl-2-(2-propylheptyl)butanedioic acid?
2-methyl-2-(2-propylheptyl)butanedioic acid has a molecular weight of 272.38 g/mol, XLogP of 3.94, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2-propylheptyl)butanedioic acid is sourced from PubChem (CID 87579360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).