(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate

C10H16O3 — CID 5367751

IUPAC(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate
SMILESC=CC(C)(O)COC(=O)/C(C)=C/C
InChIInChI=1S/C10H16O3/c1-5-8(3)9(11)13-7-10(4,12)6-2/h5-6,12H,2,7H2,1,3-4H3/b8-5+
InChIKeyQQSQGJPTALGCLH-VMPITWQZSA-N
MW184.23 g/mol
LogP1.43
Rot. Bonds4

About (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate

(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate (PubChem CID 5367751) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate
PubChem CID5367751
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate
SMILESC=CC(C)(O)COC(=O)/C(C)=C/C
InChIInChI=1S/C10H16O3/c1-5-8(3)9(11)13-7-10(4,12)6-2/h5-6,12H,2,7H2,1,3-4H3/b8-5+
InChIKeyQQSQGJPTALGCLH-VMPITWQZSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate?
The IUPAC name of (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate (CID 5367751) is (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate.
What is the SMILES notation for (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate?
The canonical SMILES for (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate is C=CC(C)(O)COC(=O)/C(C)=C/C.
What is the InChIKey of (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate?
The InChIKey is QQSQGJPTALGCLH-VMPITWQZSA-N. The full InChI is InChI=1S/C10H16O3/c1-5-8(3)9(11)13-7-10(4,12)6-2/h5-6,12H,2,7H2,1,3-4H3/b8-5+.
What are the key properties of (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate?
(2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate has a molecular weight of 184.23 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate is sourced from PubChem (CID 5367751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).