2-methylbut-3-en-2-yl 2-chloroprop-2-enoate

C8H11ClO2 — CID 139744898

IUPAC2-methylbut-3-en-2-yl 2-chloroprop-2-enoate
SMILESC=CC(C)(C)OC(=O)C(=C)Cl
InChIInChI=1S/C8H11ClO2/c1-5-8(3,4)11-7(10)6(2)9/h5H,1-2H2,3-4H3
InChIKeyAYYUTMLDCVLIBX-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.25
Rot. Bonds3

About 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate

2-methylbut-3-en-2-yl 2-chloroprop-2-enoate (PubChem CID 139744898) has the molecular formula C8H11ClO2 and a molecular weight of 174.63 g/mol. Its IUPAC name is 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate.

Molecular Properties

Compound Name2-methylbut-3-en-2-yl 2-chloroprop-2-enoate
PubChem CID139744898
Molecular FormulaC8H11ClO2
Molecular Weight174.63 g/mol
Exact Mass174.04
IUPAC Name2-methylbut-3-en-2-yl 2-chloroprop-2-enoate
SMILESC=CC(C)(C)OC(=O)C(=C)Cl
InChIInChI=1S/C8H11ClO2/c1-5-8(3,4)11-7(10)6(2)9/h5H,1-2H2,3-4H3
InChIKeyAYYUTMLDCVLIBX-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylbut-3-en-2-yl) (Z)-but-2-enedioate
CID 87169100
2-methylbut-3-en-2-yl (2S)-2-amino-3-methylbutanoate
CID 102466999
2-methylbut-3-en-2-yl 2-oxo-2-phenylacetate
CID 10584906
2-methylbut-3-en-2-yl (2S)-2-aminobutanoate
CID 102467001
2-methylbut-3-en-2-yl 1-hydroperoxycyclohexane-1-carboxylate
CID 173386720
2-methylbut-3-en-2-yl 2-methylpropyl carbonate
CID 11217669
2-methylbut-3-en-2-yl 1H-pyrrole-2-carboxylate
CID 71438284
3,3-dimethylbut-1-ene;bis(2-methylprop-1-ene)
CID 174260323
2-methylbut-3-en-2-yl 3-methylpentyl carbonate
CID 139638871
1-hydroxyethyl 2-chloroprop-2-enoate
CID 22155739
2-methylbut-3-en-2-yl 1-hydroperoxycyclohex-2-ene-1-carboxylate
CID 173386708
[(3E)-2-methyl-6-methylideneocta-3,7-dien-2-yl] acetate
CID 12783294

Frequently Asked Questions

What is the IUPAC name of 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate?
The IUPAC name of 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate (CID 139744898) is 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate.
What is the SMILES notation for 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate?
The canonical SMILES for 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate is C=CC(C)(C)OC(=O)C(=C)Cl.
What is the InChIKey of 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate?
The InChIKey is AYYUTMLDCVLIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO2/c1-5-8(3,4)11-7(10)6(2)9/h5H,1-2H2,3-4H3.
What are the key properties of 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate?
2-methylbut-3-en-2-yl 2-chloroprop-2-enoate has a molecular weight of 174.63 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-3-en-2-yl 2-chloroprop-2-enoate is sourced from PubChem (CID 139744898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).