propyl 4,4,4-trihydroxy-2-methylbut-2-enoate

C8H14O5 — CID 174502938

IUPACpropyl 4,4,4-trihydroxy-2-methylbut-2-enoate
SMILESCCCOC(=O)C(C)=CC(O)(O)O
InChIInChI=1S/C8H14O5/c1-3-4-13-7(9)6(2)5-8(10,11)12/h5,10-12H,3-4H2,1-2H3
InChIKeyGTWNZJBBWLWSJZ-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.48
Rot. Bonds4

About propyl 4,4,4-trihydroxy-2-methylbut-2-enoate

propyl 4,4,4-trihydroxy-2-methylbut-2-enoate (PubChem CID 174502938) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is propyl 4,4,4-trihydroxy-2-methylbut-2-enoate.

Molecular Properties

Compound Namepropyl 4,4,4-trihydroxy-2-methylbut-2-enoate
PubChem CID174502938
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Namepropyl 4,4,4-trihydroxy-2-methylbut-2-enoate
SMILESCCCOC(=O)C(C)=CC(O)(O)O
InChIInChI=1S/C8H14O5/c1-3-4-13-7(9)6(2)5-8(10,11)12/h5,10-12H,3-4H2,1-2H3
InChIKeyGTWNZJBBWLWSJZ-UHFFFAOYSA-N
XLogP-0.48
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.48
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

propyl (E)-3-ethoxy-2-methylprop-2-enoate
CID 88810340
propyl 4-bromo-2-methylbut-2-enoate
CID 173164924
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CID 174410036
propyl 4-amino-2-methylpent-2-enoate
CID 173339937
propyl (E)-2-methylhept-2-enoate
CID 13122849
azane;ethyl 2,4,4-trimethylpent-2-enoate
CID 175378002
propyl (E)-3-(aziridin-1-yl)-2-methylprop-2-enoate
CID 142728117
propyl 2-methyltridec-2-enoate
CID 174821186
1-O-ethyl 2-O-propyl oxalate
CID 6420312
propyl 2-methyl-3-propan-2-yloxysilylprop-2-enoate
CID 174982118
propyl 2-bromoprop-2-enoate
CID 71576373
azane;propyl 2-methylprop-2-enoate
CID 172812841

Frequently Asked Questions

What is the IUPAC name of propyl 4,4,4-trihydroxy-2-methylbut-2-enoate?
The IUPAC name of propyl 4,4,4-trihydroxy-2-methylbut-2-enoate (CID 174502938) is propyl 4,4,4-trihydroxy-2-methylbut-2-enoate.
What is the SMILES notation for propyl 4,4,4-trihydroxy-2-methylbut-2-enoate?
The canonical SMILES for propyl 4,4,4-trihydroxy-2-methylbut-2-enoate is CCCOC(=O)C(C)=CC(O)(O)O.
What is the InChIKey of propyl 4,4,4-trihydroxy-2-methylbut-2-enoate?
The InChIKey is GTWNZJBBWLWSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-3-4-13-7(9)6(2)5-8(10,11)12/h5,10-12H,3-4H2,1-2H3.
What are the key properties of propyl 4,4,4-trihydroxy-2-methylbut-2-enoate?
propyl 4,4,4-trihydroxy-2-methylbut-2-enoate has a molecular weight of 190.19 g/mol, XLogP of -0.48, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4,4,4-trihydroxy-2-methylbut-2-enoate is sourced from PubChem (CID 174502938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).