propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate

C11H18O3 — CID 25229026

IUPACpropan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate
SMILESC=C[C@H](C)[C@H](C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C11H18O3/c1-6-8(4)9(5)10(12)11(13)14-7(2)3/h6-9H,1H2,2-5H3/t8-,9-/m0/s1
InChIKeyRBNCSIVLOPVOHT-IUCAKERBSA-N
MW198.26 g/mol
LogP1.97
Rot. Bonds5

About propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate

propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate (PubChem CID 25229026) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate
PubChem CID25229026
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Namepropan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate
SMILESC=C[C@H](C)[C@H](C)C(=O)C(=O)OC(C)C
InChIInChI=1S/C11H18O3/c1-6-8(4)9(5)10(12)11(13)14-7(2)3/h6-9H,1H2,2-5H3/t8-,9-/m0/s1
InChIKeyRBNCSIVLOPVOHT-IUCAKERBSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.97
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,4S)-3,4-dimethyl-2-oxohex-5-enoate?
The IUPAC name of propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate (CID 25229026) is propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate.
What is the SMILES notation for propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate?
The canonical SMILES for propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate is C=C[C@H](C)[C@H](C)C(=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate?
The InChIKey is RBNCSIVLOPVOHT-IUCAKERBSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-8(4)9(5)10(12)11(13)14-7(2)3/h6-9H,1H2,2-5H3/t8-,9-/m0/s1.
What are the key properties of propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate?
propan-2-yl (3S,4S)-3,4-dimethyl-2-oxohex-5-enoate has a molecular weight of 198.26 g/mol, XLogP of 1.97, 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,4S)-3,4-dimethyl-2-oxohex-5-enoate is sourced from PubChem (CID 25229026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).