propan-2-yl 4-methyl-6-oxohex-3-enoate

C10H16O3 — CID 174601298

IUPACpropan-2-yl 4-methyl-6-oxohex-3-enoate
SMILESCC(=CCC(=O)OC(C)C)CC=O
InChIInChI=1S/C10H16O3/c1-8(2)13-10(12)5-4-9(3)6-7-11/h4,7-8H,5-6H2,1-3H3
InChIKeyPEXDRYPVVBEIRY-UHFFFAOYSA-N
MW184.23 g/mol
LogP1.86
Rot. Bonds5

About propan-2-yl 4-methyl-6-oxohex-3-enoate

propan-2-yl 4-methyl-6-oxohex-3-enoate (PubChem CID 174601298) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is propan-2-yl 4-methyl-6-oxohex-3-enoate.

Molecular Properties

Compound Namepropan-2-yl 4-methyl-6-oxohex-3-enoate
PubChem CID174601298
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namepropan-2-yl 4-methyl-6-oxohex-3-enoate
SMILESCC(=CCC(=O)OC(C)C)CC=O
InChIInChI=1S/C10H16O3/c1-8(2)13-10(12)5-4-9(3)6-7-11/h4,7-8H,5-6H2,1-3H3
InChIKeyPEXDRYPVVBEIRY-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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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Related Compounds

propan-2-yl (E)-4-prop-2-enoyloxypent-3-enoate
CID 173381603
butan-2-yl 3-oxopropanoate
CID 91092014
(E)-5-hydroxy-3-methylpent-3-enal
CID 88818950
propan-2-one;propan-2-yl propanoate
CID 161266557
3-methyl-7-oxooct-3-enal
CID 91303199
(E)-5-hydroxy-3-methylhex-3-enal
CID 87292200
propan-2-yl 3-chloro-4-oxobutanoate
CID 133060589
(3E)-6-hydroxy-3,7-dimethylocta-3,7-dienal
CID 123615369
propan-2-yl 3-formamidobutanoate
CID 54044866
(1-acetyloxy-3-oxopropyl) acetate
CID 88624567
propan-2-yl (3S)-4-bromo-3-hydroxybutanoate
CID 141383142
propan-2-yl 3-hydroxy-4-iodobutanoate
CID 54548727

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-methyl-6-oxohex-3-enoate?
The IUPAC name of propan-2-yl 4-methyl-6-oxohex-3-enoate (CID 174601298) is propan-2-yl 4-methyl-6-oxohex-3-enoate.
What is the SMILES notation for propan-2-yl 4-methyl-6-oxohex-3-enoate?
The canonical SMILES for propan-2-yl 4-methyl-6-oxohex-3-enoate is CC(=CCC(=O)OC(C)C)CC=O.
What is the InChIKey of propan-2-yl 4-methyl-6-oxohex-3-enoate?
The InChIKey is PEXDRYPVVBEIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-8(2)13-10(12)5-4-9(3)6-7-11/h4,7-8H,5-6H2,1-3H3.
What are the key properties of propan-2-yl 4-methyl-6-oxohex-3-enoate?
propan-2-yl 4-methyl-6-oxohex-3-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-methyl-6-oxohex-3-enoate is sourced from PubChem (CID 174601298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).