[(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate

C10H18O5 — CID 142318646

IUPAC[(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate
SMILESC/C(OO)=C(/O)COC(=O)CC(C)(C)C
InChIInChI=1S/C10H18O5/c1-7(15-13)8(11)6-14-9(12)5-10(2,3)4/h11,13H,5-6H2,1-4H3/b8-7-
InChIKeyYRMYTQUISDWDNS-FPLPWBNLSA-N
MW218.25 g/mol
LogP2.24
Rot. Bonds4

About [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate

[(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate (PubChem CID 142318646) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate
PubChem CID142318646
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name[(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate
SMILESC/C(OO)=C(/O)COC(=O)CC(C)(C)C
InChIInChI=1S/C10H18O5/c1-7(15-13)8(11)6-14-9(12)5-10(2,3)4/h11,13H,5-6H2,1-4H3/b8-7-
InChIKeyYRMYTQUISDWDNS-FPLPWBNLSA-N
XLogP2.24
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dimethylbutanoate;methane
CID 167622566
(2R,3R)-2,3-bis(3,3-dimethylbutanoyloxy)butanedioic acid
CID 15564984
3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
CID 54039379
(7,7-dimethyl-4-oxooctyl) 3,3-dimethylbutanoate
CID 163644579
dimethyl 5-[[2-(3,3-dimethylbutanoyloxy)acetyl]amino]benzene-1,3-dicarboxylate
CID 7950752
4-bromobutyl 3,3-dimethylbutanoate
CID 121289442
2-oxopropanoyl 3,3-dimethylbutanoate;scandium
CID 174961695
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
tert-butyl 3,3-dimethylbutanoate;2-tert-butyl-3,3-dimethylbutanoic acid
CID 160513867
2-(4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl)oxyacetic acid
CID 130305216
1,3-diacetyloxypropan-2-yl 3,3-dimethylbutanoate
CID 122660932
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 3,3-dimethylbutanoate
CID 7950882

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate?
The IUPAC name of [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate (CID 142318646) is [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate?
The canonical SMILES for [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate is C/C(OO)=C(/O)COC(=O)CC(C)(C)C.
What is the InChIKey of [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate?
The InChIKey is YRMYTQUISDWDNS-FPLPWBNLSA-N. The full InChI is InChI=1S/C10H18O5/c1-7(15-13)8(11)6-14-9(12)5-10(2,3)4/h11,13H,5-6H2,1-4H3/b8-7-.
What are the key properties of [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate?
[(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate has a molecular weight of 218.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-hydroperoxy-2-hydroxybut-2-enyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 142318646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).