1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate

C9H16O5 — CID 140971876

IUPAC1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OC(C)C(O)(O)O
InChIInChI=1S/C9H16O5/c1-5(2)6(3)8(10)14-7(4)9(11,12)13/h7,11-13H,1-4H3
InChIKeyZXQUZFRBFBLIBI-UHFFFAOYSA-N
MW204.22 g/mol
LogP-0.09
Rot. Bonds3

About 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate

1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate (PubChem CID 140971876) has the molecular formula C9H16O5 and a molecular weight of 204.22 g/mol. Its IUPAC name is 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Name1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate
PubChem CID140971876
Molecular FormulaC9H16O5
Molecular Weight204.22 g/mol
Exact Mass204.10
IUPAC Name1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate
SMILESCC(C)=C(C)C(=O)OC(C)C(O)(O)O
InChIInChI=1S/C9H16O5/c1-5(2)6(3)8(10)14-7(4)9(11,12)13/h7,11-13H,1-4H3
InChIKeyZXQUZFRBFBLIBI-UHFFFAOYSA-N
XLogP-0.09
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trihydroxypropan-2-yl acetate
CID 141411678
1-trimethoxysilylpropyl 2,3-dimethylbut-2-enoate
CID 175016513
[3-hydroxy-2,2-bis(1-hydroxyethyl)butyl] 2,3-dimethylbut-2-enoate
CID 57261543
propan-2-yl 2,4-dimethyl-3-propan-2-ylpent-2-enoate
CID 88632004
(3-amino-3-hydroxybutan-2-yl) 2-methylprop-2-enoate;azane;dihydrochloride
CID 173041464
[1,5-dihydroxy-3-(hydroxymethyl)pentan-2-yl] 2,3-dimethylbut-2-enoate
CID 57080664
2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid
CID 141090549
azane;(3-chloro-3-methylbutan-2-yl) 2-methylprop-2-enoate
CID 87146988
propan-2-yl acetate;hydrochloride
CID 87336432
cyclopentyl 2,3-dimethylbut-2-enoate
CID 131134401
methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride
CID 174611487
propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate?
The IUPAC name of 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate (CID 140971876) is 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate?
The canonical SMILES for 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate is CC(C)=C(C)C(=O)OC(C)C(O)(O)O.
What is the InChIKey of 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate?
The InChIKey is ZXQUZFRBFBLIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O5/c1-5(2)6(3)8(10)14-7(4)9(11,12)13/h7,11-13H,1-4H3.
What are the key properties of 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate?
1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate has a molecular weight of 204.22 g/mol, XLogP of -0.09, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trihydroxypropan-2-yl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 140971876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).