methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate

C10H16O3 — CID 122411450

IUPACmethyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate
SMILESC=C(C)C(CC=O)CCC(=O)OC
InChIInChI=1S/C10H16O3/c1-8(2)9(6-7-11)4-5-10(12)13-3/h7,9H,1,4-6H2,2-3H3
InChIKeyPLMKEVANZJYMAP-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds6

About methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate

methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate (PubChem CID 122411450) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate.

Molecular Properties

Compound Namemethyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate
PubChem CID122411450
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate
SMILESC=C(C)C(CC=O)CCC(=O)OC
InChIInChI=1S/C10H16O3/c1-8(2)9(6-7-11)4-5-10(12)13-3/h7,9H,1,4-6H2,2-3H3
InChIKeyPLMKEVANZJYMAP-UHFFFAOYSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate?
The IUPAC name of methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate (CID 122411450) is methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate.
What is the SMILES notation for methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate?
The canonical SMILES for methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate is C=C(C)C(CC=O)CCC(=O)OC.
What is the InChIKey of methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate?
The InChIKey is PLMKEVANZJYMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(2)9(6-7-11)4-5-10(12)13-3/h7,9H,1,4-6H2,2-3H3.
What are the key properties of methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate?
methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-5-methyl-4-(2-oxoethyl)hex-5-enoate is sourced from PubChem (CID 122411450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).