[2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate

C14H22O5 — CID 154362646

IUPAC[2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)C(OCC(C)C)C(=O)C(=C)C
InChIInChI=1S/C14H22O5/c1-6-12(16)18-8-11(15)14(13(17)10(4)5)19-7-9(2)3/h6,9,11,14-15H,1,4,7-8H2,2-3,5H3
InChIKeyCODRJWWUZBVXSD-UHFFFAOYSA-N
MW270.32 g/mol
LogP1.26
Rot. Bonds9

About [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate

[2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate (PubChem CID 154362646) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate
PubChem CID154362646
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Name[2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)C(OCC(C)C)C(=O)C(=C)C
InChIInChI=1S/C14H22O5/c1-6-12(16)18-8-11(15)14(13(17)10(4)5)19-7-9(2)3/h6,9,11,14-15H,1,4,7-8H2,2-3,5H3
InChIKeyCODRJWWUZBVXSD-UHFFFAOYSA-N
XLogP1.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate with MolForge

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Related Compounds

1-O-methyl 4-O-(6-methylhepta-1,6-dien-3-yl) (2S)-2-hydroxybutanedioate
CID 10611087
(1-Hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
CID 57260596
(1-Hydroxy-4-methyl-3-oxopent-4-en-2-yl) 2-methylprop-2-enoate
CID 57661256
(2-Hydroxy-5-methyl-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 58769641
(2-Hydroxy-5-methyl-4-oxohex-5-enyl) prop-2-enoate
CID 58965692
(1,2-Dihydroxy-4-oxohex-5-en-3-yl) prop-2-enoate
CID 87214790
2-Hydroxyethyl 2-methylprop-2-enoate;3-hydroxy-2-methylidenehex-5-enoic acid
CID 87995076
Prop-2-enoic acid;4,5,6-trihydroxy-2-methylhex-1-en-3-one
CID 88070736
(1,2-Dihydroxy-5-methyl-4-oxohex-5-en-3-yl) 2-methylprop-2-enoate
CID 88712972
(2,3-Dihydroxy-4-oxohex-5-enyl) 2-methylprop-2-enoate
CID 138683493
(1,2,3-Trihydroxy-5-methyl-4-oxo-3-prop-2-enoyloxyhex-5-en-2-yl) prop-2-enoate
CID 139709315
(1,2,3-Trihydroxy-5-methyl-4-oxohex-5-en-3-yl) prop-2-enoate
CID 139714981

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate?
The IUPAC name of [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate (CID 154362646) is [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate.
What is the SMILES notation for [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate?
The canonical SMILES for [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate is C=CC(=O)OCC(O)C(OCC(C)C)C(=O)C(=C)C.
What is the InChIKey of [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate?
The InChIKey is CODRJWWUZBVXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5/c1-6-12(16)18-8-11(15)14(13(17)10(4)5)19-7-9(2)3/h6,9,11,14-15H,1,4,7-8H2,2-3,5H3.
What are the key properties of [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate?
[2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate has a molecular weight of 270.32 g/mol, XLogP of 1.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-methyl-3-(2-methylpropoxy)-4-oxohex-5-enyl] prop-2-enoate is sourced from PubChem (CID 154362646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).