2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid

C19H34O4 — CID 20679933

IUPAC2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCCCCCC1)C(=O)O
InChIInChI=1S/C19H34O4/c1-6-18(4,15(20)21)14-17(2,3)16(22)23-19(5)12-10-8-7-9-11-13-19/h6-14H2,1-5H3,(H,20,21)
InChIKeyZGJXSAYWGJTASI-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.95
Rot. Bonds6

About 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid

2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid (PubChem CID 20679933) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid
PubChem CID20679933
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Name2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCCCCCC1)C(=O)O
InChIInChI=1S/C19H34O4/c1-6-18(4,15(20)21)14-17(2,3)16(22)23-19(5)12-10-8-7-9-11-13-19/h6-14H2,1-5H3,(H,20,21)
InChIKeyZGJXSAYWGJTASI-UHFFFAOYSA-N
XLogP4.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid?
The IUPAC name of 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid (CID 20679933) is 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid.
What is the SMILES notation for 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid?
The canonical SMILES for 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid is CCC(C)(CC(C)(C)C(=O)OC1(C)CCCCCCC1)C(=O)O.
What is the InChIKey of 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid?
The InChIKey is ZGJXSAYWGJTASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O4/c1-6-18(4,15(20)21)14-17(2,3)16(22)23-19(5)12-10-8-7-9-11-13-19/h6-14H2,1-5H3,(H,20,21).
What are the key properties of 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid?
2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid has a molecular weight of 326.48 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclooctyl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 20679933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).