propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate

C11H18O4 — CID 14932204

IUPACpropan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate
SMILESC=C(C)C(O)CC(=O)CC(=O)OC(C)C
InChIInChI=1S/C11H18O4/c1-7(2)10(13)5-9(12)6-11(14)15-8(3)4/h8,10,13H,1,5-6H2,2-4H3
InChIKeyUCTSHUMSVOFNTE-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.22
Rot. Bonds6

About propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate

propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate (PubChem CID 14932204) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate.

Molecular Properties

Compound Namepropan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate
PubChem CID14932204
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namepropan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate
SMILESC=C(C)C(O)CC(=O)CC(=O)OC(C)C
InChIInChI=1S/C11H18O4/c1-7(2)10(13)5-9(12)6-11(14)15-8(3)4/h8,10,13H,1,5-6H2,2-4H3
InChIKeyUCTSHUMSVOFNTE-UHFFFAOYSA-N
XLogP1.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 5-hydroxy-6-methyl-3-oxohept-6-enoate?
The IUPAC name of propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate (CID 14932204) is propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate.
What is the SMILES notation for propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate?
The canonical SMILES for propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate is C=C(C)C(O)CC(=O)CC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate?
The InChIKey is UCTSHUMSVOFNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-7(2)10(13)5-9(12)6-11(14)15-8(3)4/h8,10,13H,1,5-6H2,2-4H3.
What are the key properties of propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate?
propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate has a molecular weight of 214.26 g/mol, XLogP of 1.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-hydroxy-6-methyl-3-oxohept-6-enoate is sourced from PubChem (CID 14932204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).