(4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid

C9H14O3 — CID 122408291

IUPAC(4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid
SMILESC=C(C)C(CC=O)CCC(=O)O
InChIInChI=1S/C9H14O3/c1-7(2)8(5-6-10)3-4-9(11)12/h6,8H,1,3-5H2,2H3,(H,11,12)
InChIKeyADULCIYKWVJSFE-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds6

About (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid

(4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid (PubChem CID 122408291) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid.

Molecular Properties

Compound Name(4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid
PubChem CID122408291
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid
SMILESC=C(C)C(CC=O)CCC(=O)O
InChIInChI=1S/C9H14O3/c1-7(2)8(5-6-10)3-4-9(11)12/h6,8H,1,3-5H2,2H3,(H,11,12)
InChIKeyADULCIYKWVJSFE-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid?
The IUPAC name of (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid (CID 122408291) is (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid.
What is the SMILES notation for (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid?
The canonical SMILES for (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid is C=C(C)C(CC=O)CCC(=O)O.
What is the InChIKey of (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid?
The InChIKey is ADULCIYKWVJSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(2)8(5-6-10)3-4-9(11)12/h6,8H,1,3-5H2,2H3,(H,11,12).
What are the key properties of (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid?
(4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoic acid is sourced from PubChem (CID 122408291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).