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

C17H30O4 — CID 20679932

IUPAC2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C17H30O4/c1-6-16(4,13(18)19)12-15(2,3)14(20)21-17(5)10-8-7-9-11-17/h6-12H2,1-5H3,(H,18,19)
InChIKeyATKYAVVNZCGIAI-UHFFFAOYSA-N
MW298.42 g/mol
LogP4.17
Rot. Bonds6

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

2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid (PubChem CID 20679932) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid.

Molecular Properties

Compound Name2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid
PubChem CID20679932
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid
SMILESCCC(C)(CC(C)(C)C(=O)OC1(C)CCCCC1)C(=O)O
InChIInChI=1S/C17H30O4/c1-6-16(4,13(18)19)12-15(2,3)14(20)21-17(5)10-8-7-9-11-17/h6-12H2,1-5H3,(H,18,19)
InChIKeyATKYAVVNZCGIAI-UHFFFAOYSA-N
XLogP4.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 54.17
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-methylcyclohexyl)oxy-5-oxopentanoic acid?
The IUPAC name of 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid (CID 20679932) is 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid.
What is the SMILES notation for 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid?
The canonical SMILES for 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid is CCC(C)(CC(C)(C)C(=O)OC1(C)CCCCC1)C(=O)O.
What is the InChIKey of 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid?
The InChIKey is ATKYAVVNZCGIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O4/c1-6-16(4,13(18)19)12-15(2,3)14(20)21-17(5)10-8-7-9-11-17/h6-12H2,1-5H3,(H,18,19).
What are the key properties of 2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid?
2-ethyl-2,4,4-trimethyl-5-(1-methylcyclohexyl)oxy-5-oxopentanoic acid has a molecular weight of 298.42 g/mol, XLogP of 4.17, 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-methylcyclohexyl)oxy-5-oxopentanoic acid is sourced from PubChem (CID 20679932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).