(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate

C10H16O5 — CID 118077612

IUPAC(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(O)C(O)=C(C)C
InChIInChI=1S/C10H16O5/c1-6(2)10(14)8(12)5-15-9(13)4-7(3)11/h8,12,14H,4-5H2,1-3H3
InChIKeyBDJCKXRCYVDHCB-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.72
Rot. Bonds5

About (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate

(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate (PubChem CID 118077612) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate.

Molecular Properties

Compound Name(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate
PubChem CID118077612
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC(O)C(O)=C(C)C
InChIInChI=1S/C10H16O5/c1-6(2)10(14)8(12)5-15-9(13)4-7(3)11/h8,12,14H,4-5H2,1-3H3
InChIKeyBDJCKXRCYVDHCB-UHFFFAOYSA-N
XLogP0.72
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(3-oxobutanoyloxy)propanoic acid
CID 14218610
[2-hydroxy-3-[2-hydroxy-3-(3-oxobutanoyloxy)propoxy]propyl] 3-oxobutanoate
CID 166042040
2,2-dimethoxyethyl 3-oxobutanoate
CID 158140754
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
1,3-bis(3-oxobutanoyloxy)propan-2-yl 3-methylbutanoate
CID 122551542
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
benzene;ethyl 3-oxobutanoate
CID 142838221
1-chloropentane-2,4-dione;2-methylpropyl 4-chloro-3-oxobutanoate
CID 159836440
[2-methyl-3-(3-oxobutanoylperoxy)propyl] 3-oxobutanoate
CID 174928677
[3-[2,3-bis(3-oxobutanoyloxy)propoxy]-2-hydroxypropyl] 3-oxobutanoate
CID 166042043
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990

Frequently Asked Questions

What is the IUPAC name of (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate?
The IUPAC name of (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate (CID 118077612) is (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate.
What is the SMILES notation for (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate?
The canonical SMILES for (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate is CC(=O)CC(=O)OCC(O)C(O)=C(C)C.
What is the InChIKey of (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate?
The InChIKey is BDJCKXRCYVDHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-6(2)10(14)8(12)5-15-9(13)4-7(3)11/h8,12,14H,4-5H2,1-3H3.
What are the key properties of (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate?
(2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate has a molecular weight of 216.23 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydroxy-4-methylpent-3-enyl) 3-oxobutanoate is sourced from PubChem (CID 118077612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).