propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate

C10H16O3 — CID 11183034

IUPACpropan-2-yl (3S)-3-methyl-2-oxohex-5-enoate
SMILESC=CC[C@H](C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C10H16O3/c1-5-6-8(4)9(11)10(12)13-7(2)3/h5,7-8H,1,6H2,2-4H3/t8-/m0/s1
InChIKeyJLPDXHOZUHBLDV-QMMMGPOBSA-N
MW184.23 g/mol
LogP1.72
Rot. Bonds5

About propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate

propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate (PubChem CID 11183034) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-methyl-2-oxohex-5-enoate
PubChem CID11183034
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namepropan-2-yl (3S)-3-methyl-2-oxohex-5-enoate
SMILESC=CC[C@H](C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C10H16O3/c1-5-6-8(4)9(11)10(12)13-7(2)3/h5,7-8H,1,6H2,2-4H3/t8-/m0/s1
InChIKeyJLPDXHOZUHBLDV-QMMMGPOBSA-N
XLogP1.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate?
The IUPAC name of propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate (CID 11183034) is propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate.
What is the SMILES notation for propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate?
The canonical SMILES for propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate is C=CC[C@H](C)C(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate?
The InChIKey is JLPDXHOZUHBLDV-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-6-8(4)9(11)10(12)13-7(2)3/h5,7-8H,1,6H2,2-4H3/t8-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate?
propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-methyl-2-oxohex-5-enoate is sourced from PubChem (CID 11183034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).