[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate

C9H12O3 — CID 166124468

IUPAC[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate
SMILESC=C/C(C)=C(/O)OC(=O)C(=C)C
InChIInChI=1S/C9H12O3/c1-5-7(4)9(11)12-8(10)6(2)3/h5,11H,1-2H2,3-4H3/b9-7-
InChIKeyFWGFVMCZCGOZLB-CLFYSBASSA-N
MW168.19 g/mol
LogP2.08
Rot. Bonds3

About [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate

[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate (PubChem CID 166124468) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate
PubChem CID166124468
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate
SMILESC=C/C(C)=C(/O)OC(=O)C(=C)C
InChIInChI=1S/C9H12O3/c1-5-7(4)9(11)12-8(10)6(2)3/h5,11H,1-2H2,3-4H3/b9-7-
InChIKeyFWGFVMCZCGOZLB-CLFYSBASSA-N
XLogP2.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate
CID 139618081
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
2-methylprop-1-ene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 170331800
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
2-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxyprop-2-enoic acid
CID 154089155
but-2-en-2-yl 2-methylprop-2-enoate
CID 57052528
prop-1-en-2-yl 2-methylprop-2-enoate;silane
CID 173354947
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
oxaldehydoyl 2-methylprop-2-enoate
CID 87845932
buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 121332885
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174822092

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate?
The IUPAC name of [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate (CID 166124468) is [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate?
The canonical SMILES for [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate is C=C/C(C)=C(/O)OC(=O)C(=C)C.
What is the InChIKey of [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate?
The InChIKey is FWGFVMCZCGOZLB-CLFYSBASSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-7(4)9(11)12-8(10)6(2)3/h5,11H,1-2H2,3-4H3/b9-7-.
What are the key properties of [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate?
[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate has a molecular weight of 168.19 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] 2-methylprop-2-enoate is sourced from PubChem (CID 166124468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).