2,2,4-trimethylheptanoic acid

C10H20O2 — CID 19897944

IUPAC2,2,4-trimethylheptanoic acid
SMILESCCCC(C)CC(C)(C)C(=O)O
InChIInChI=1S/C10H20O2/c1-5-6-8(2)7-10(3,4)9(11)12/h8H,5-7H2,1-4H3,(H,11,12)
InChIKeyKMEMNSMHOHZMNV-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.92
Rot. Bonds5

About 2,2,4-trimethylheptanoic acid

2,2,4-trimethylheptanoic acid (PubChem CID 19897944) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2,2,4-trimethylheptanoic acid.

Molecular Properties

Compound Name2,2,4-trimethylheptanoic acid
PubChem CID19897944
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2,2,4-trimethylheptanoic acid
SMILESCCCC(C)CC(C)(C)C(=O)O
InChIInChI=1S/C10H20O2/c1-5-6-8(2)7-10(3,4)9(11)12/h8H,5-7H2,1-4H3,(H,11,12)
InChIKeyKMEMNSMHOHZMNV-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethylheptanoic acid?
The IUPAC name of 2,2,4-trimethylheptanoic acid (CID 19897944) is 2,2,4-trimethylheptanoic acid.
What is the SMILES notation for 2,2,4-trimethylheptanoic acid?
The canonical SMILES for 2,2,4-trimethylheptanoic acid is CCCC(C)CC(C)(C)C(=O)O.
What is the InChIKey of 2,2,4-trimethylheptanoic acid?
The InChIKey is KMEMNSMHOHZMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-5-6-8(2)7-10(3,4)9(11)12/h8H,5-7H2,1-4H3,(H,11,12).
What are the key properties of 2,2,4-trimethylheptanoic acid?
2,2,4-trimethylheptanoic acid has a molecular weight of 172.27 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylheptanoic acid is sourced from PubChem (CID 19897944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).