prop-2-enoyl 2,3-dimethylbut-2-enoate

C9H12O3 — CID 87154660

IUPACprop-2-enoyl 2,3-dimethylbut-2-enoate
SMILESC=CC(=O)OC(=O)C(C)=C(C)C
InChIInChI=1S/C9H12O3/c1-5-8(10)12-9(11)7(4)6(2)3/h5H,1H2,2-4H3
InChIKeyPBYSGLDWNRNEIP-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.60
Rot. Bonds2

About prop-2-enoyl 2,3-dimethylbut-2-enoate

prop-2-enoyl 2,3-dimethylbut-2-enoate (PubChem CID 87154660) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is prop-2-enoyl 2,3-dimethylbut-2-enoate.

Molecular Properties

Compound Nameprop-2-enoyl 2,3-dimethylbut-2-enoate
PubChem CID87154660
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Nameprop-2-enoyl 2,3-dimethylbut-2-enoate
SMILESC=CC(=O)OC(=O)C(C)=C(C)C
InChIInChI=1S/C9H12O3/c1-5-8(10)12-9(11)7(4)6(2)3/h5H,1H2,2-4H3
InChIKeyPBYSGLDWNRNEIP-UHFFFAOYSA-N
XLogP1.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

azane;prop-2-enoyl 2,3-dimethylbut-2-enoate
CID 175698195
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
disodium;hydride;prop-2-enoyl 2-methylbut-2-enoate
CID 173200570
acetyl prop-2-enoate;ethene
CID 157340658
prop-2-enoyl 3-hydroxy-2-methyl-3-propoxyprop-2-enoate
CID 174919067
prop-2-enoyl 2-methyl-4-oxohexa-2,5-dienoate
CID 90905930
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
butane-1,4-diol;prop-2-enoyl 2-methylprop-2-enoate
CID 87815570
[(1Z)-1-hydroxy-2-methylbuta-1,3-dienyl] prop-2-enoate
CID 139618081
methyl 2,4,4-trimethyl-3-prop-2-enoyloxypent-2-enoate
CID 175518378
lithium;potassium;hydride;prop-2-enoyl prop-2-enoate
CID 173405151
ethyl 2,3-dimethylbut-2-enoate;bis(prop-2-enoic acid)
CID 174830905

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyl 2,3-dimethylbut-2-enoate?
The IUPAC name of prop-2-enoyl 2,3-dimethylbut-2-enoate (CID 87154660) is prop-2-enoyl 2,3-dimethylbut-2-enoate.
What is the SMILES notation for prop-2-enoyl 2,3-dimethylbut-2-enoate?
The canonical SMILES for prop-2-enoyl 2,3-dimethylbut-2-enoate is C=CC(=O)OC(=O)C(C)=C(C)C.
What is the InChIKey of prop-2-enoyl 2,3-dimethylbut-2-enoate?
The InChIKey is PBYSGLDWNRNEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5-8(10)12-9(11)7(4)6(2)3/h5H,1H2,2-4H3.
What are the key properties of prop-2-enoyl 2,3-dimethylbut-2-enoate?
prop-2-enoyl 2,3-dimethylbut-2-enoate has a molecular weight of 168.19 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyl 2,3-dimethylbut-2-enoate is sourced from PubChem (CID 87154660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).