2-ethyl-2-methylheptanoic acid

C10H20O2 — CID 14801305

IUPAC2-ethyl-2-methylheptanoic acid
SMILESCCCCCC(C)(CC)C(=O)O
InChIInChI=1S/C10H20O2/c1-4-6-7-8-10(3,5-2)9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyKTCIQOVSDDBEIG-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.07
Rot. Bonds6

About 2-ethyl-2-methylheptanoic acid

2-ethyl-2-methylheptanoic acid (PubChem CID 14801305) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-ethyl-2-methylheptanoic acid.

Molecular Properties

Compound Name2-ethyl-2-methylheptanoic acid
PubChem CID14801305
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2-ethyl-2-methylheptanoic acid
SMILESCCCCCC(C)(CC)C(=O)O
InChIInChI=1S/C10H20O2/c1-4-6-7-8-10(3,5-2)9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyKTCIQOVSDDBEIG-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Phytanic Acid
CID 26840
Pristanic acid
CID 123929
14-Methylpentadecanoic acid
CID 36247
16-Methylheptadecanoic Acid
CID 21859
2-Hexyldecanoic acid
CID 32912
(R)-(-)-2-propyloctanoic acid
CID 208925
Isooctanoic acid
CID 90716
2-Methylheptanoic acid
CID 14475
4-Ethyloctanoic acid
CID 61840
4-(2,2,3-Trimethylcyclopentyl)butanoic acid
CID 25099817
Anteisopentadecanoic Acid
CID 21672
Isotetradecanoic acid
CID 520298

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methylheptanoic acid?
The IUPAC name of 2-ethyl-2-methylheptanoic acid (CID 14801305) is 2-ethyl-2-methylheptanoic acid.
What is the SMILES notation for 2-ethyl-2-methylheptanoic acid?
The canonical SMILES for 2-ethyl-2-methylheptanoic acid is CCCCCC(C)(CC)C(=O)O.
What is the InChIKey of 2-ethyl-2-methylheptanoic acid?
The InChIKey is KTCIQOVSDDBEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-6-7-8-10(3,5-2)9(11)12/h4-8H2,1-3H3,(H,11,12).
What are the key properties of 2-ethyl-2-methylheptanoic acid?
2-ethyl-2-methylheptanoic acid has a molecular weight of 172.27 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methylheptanoic acid is sourced from PubChem (CID 14801305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).