(1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate

C11H16O5 — CID 57260596

IUPAC(1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
SMILESC=C(C)C(=O)C(CO)OC(=O)C(=C)CCO
InChIInChI=1S/C11H16O5/c1-7(2)10(14)9(6-13)16-11(15)8(3)4-5-12/h9,12-13H,1,3-6H2,2H3
InChIKeyAWBMSICZKOELDN-UHFFFAOYSA-N
MW228.24 g/mol
LogP-0.03
Rot. Bonds7

About (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate

(1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate (PubChem CID 57260596) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Name(1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
PubChem CID57260596
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate
SMILESC=C(C)C(=O)C(CO)OC(=O)C(=C)CCO
InChIInChI=1S/C11H16O5/c1-7(2)10(14)9(6-13)16-11(15)8(3)4-5-12/h9,12-13H,1,3-6H2,2H3
InChIKeyAWBMSICZKOELDN-UHFFFAOYSA-N
XLogP-0.03
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,5-trihydroxypentan-3-yl 2-methylprop-2-enoate
CID 90993225
2-methylpropyl 4-hydroxy-2-methylidenebutanoate
CID 175422489
hydroxymethyl 4-hydroxy-2-methylidenebutanoate
CID 22358531
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
ethane-1,2-diol;[3-hydroxy-2-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 22129264
trimethoxymethyl 4-hydroxy-2-methylidenebutanoate
CID 139754318
3-(hydroxymethyl)heptan-2-yl 2-methylprop-2-enoate
CID 54259962
dilithium;2-(2-methylprop-2-enoyloxy)butanedioate
CID 122611626
butanedioic acid;1-hydroxypropan-2-yl 2-methylprop-2-enoate
CID 174487029
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
sodium 4-hydroxy-2-methylidenebutanoate
CID 23685103
4-(4-hydroxy-2-methylidenebutanoyl)oxy-2-methylidenebutanoic acid
CID 57167665

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate?
The IUPAC name of (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate (CID 57260596) is (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate?
The canonical SMILES for (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate is C=C(C)C(=O)C(CO)OC(=O)C(=C)CCO.
What is the InChIKey of (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate?
The InChIKey is AWBMSICZKOELDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-7(2)10(14)9(6-13)16-11(15)8(3)4-5-12/h9,12-13H,1,3-6H2,2H3.
What are the key properties of (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate?
(1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate has a molecular weight of 228.24 g/mol, XLogP of -0.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-4-methyl-3-oxopent-4-en-2-yl) 4-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 57260596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).