3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid

C18H34O3 — CID 18984289

IUPAC3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid
SMILESCCC(C)(CC)C(CC)(CC)C(CC)(CC)C(=O)C(=O)O
InChIInChI=1S/C18H34O3/c1-8-16(7,9-2)18(12-5,13-6)17(10-3,11-4)14(19)15(20)21/h8-13H2,1-7H3,(H,20,21)
InChIKeyHAMHEINAMRTGPE-UHFFFAOYSA-N
MW298.47 g/mol
LogP5.08
Rot. Bonds10

About 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid

3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid (PubChem CID 18984289) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid.

Molecular Properties

Compound Name3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid
PubChem CID18984289
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Name3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid
SMILESCCC(C)(CC)C(CC)(CC)C(CC)(CC)C(=O)C(=O)O
InChIInChI=1S/C18H34O3/c1-8-16(7,9-2)18(12-5,13-6)17(10-3,11-4)14(19)15(20)21/h8-13H2,1-7H3,(H,20,21)
InChIKeyHAMHEINAMRTGPE-UHFFFAOYSA-N
XLogP5.08
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.47
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid?
The IUPAC name of 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid (CID 18984289) is 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid.
What is the SMILES notation for 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid?
The canonical SMILES for 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid is CCC(C)(CC)C(CC)(CC)C(CC)(CC)C(=O)C(=O)O.
What is the InChIKey of 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid?
The InChIKey is HAMHEINAMRTGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O3/c1-8-16(7,9-2)18(12-5,13-6)17(10-3,11-4)14(19)15(20)21/h8-13H2,1-7H3,(H,20,21).
What are the key properties of 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid?
3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid has a molecular weight of 298.47 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5-pentaethyl-5-methyl-2-oxoheptanoic acid is sourced from PubChem (CID 18984289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).