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

C8H10O3 — CID 139618081

IUPAC[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate
SMILESC=CC(=O)O/C(O)=C(/C)C=C
InChIInChI=1S/C8H10O3/c1-4-6(3)8(10)11-7(9)5-2/h4-5,10H,1-2H2,3H3/b8-6-
InChIKeyQRZJKVDHSNCSJE-VURMDHGXSA-N
MW154.16 g/mol
LogP1.69
Rot. Bonds3

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

[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate (PubChem CID 139618081) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate.

Molecular Properties

Compound Name[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate
PubChem CID139618081
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate
SMILESC=CC(=O)O/C(O)=C(/C)C=C
InChIInChI=1S/C8H10O3/c1-4-6(3)8(10)11-7(9)5-2/h4-5,10H,1-2H2,3H3/b8-6-
InChIKeyQRZJKVDHSNCSJE-VURMDHGXSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 51.69
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] 2-methylprop-2-enoate
CID 166124468
1,2,2-trihydroxyethenyl prop-2-enoate
CID 140527484
acetyl prop-2-enoate;ethene
CID 157340658
acetic acid;acetyl acetate;acetyl prop-2-enoate;prop-2-enoic acid;prop-2-enoyl prop-2-enoate
CID 174719964
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 87154660
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
azane;prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 175698195
2-prop-2-enoyloxyprop-2-enoic acid
CID 57160830
prop-2-enoyl 3-hydroxy-2-methyl-3-propoxyprop-2-enoate
CID 174919067
disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
CID 173200570
[(Z)-1-chloroprop-1-enyl] prop-2-enoate
CID 88621042

Frequently Asked Questions

What is the IUPAC name of [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate?
The IUPAC name of [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate (CID 139618081) is [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate.
What is the SMILES notation for [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate?
The canonical SMILES for [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate is C=CC(=O)O/C(O)=C(/C)C=C.
What is the InChIKey of [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate?
The InChIKey is QRZJKVDHSNCSJE-VURMDHGXSA-N. The full InChI is InChI=1S/C8H10O3/c1-4-6(3)8(10)11-7(9)5-2/h4-5,10H,1-2H2,3H3/b8-6-.
What are the key properties of [(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate?
[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate has a molecular weight of 154.16 g/mol, XLogP of 1.69, 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] prop-2-enoate is sourced from PubChem (CID 139618081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).