2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate

C9H13ClO2 — CID 86748634

IUPAC2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=C)Cl
InChIInChI=1S/C5H8O2.C4H5Cl/c1-4(2)5(6)7-3;1-3-4(2)5/h1H2,2-3H3;3H,1-2H2
InChIKeyGJOQTRKLCJTTRX-UHFFFAOYSA-N
MW188.65 g/mol
LogP2.66
Rot. Bonds2

About 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate

2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate (PubChem CID 86748634) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate
PubChem CID86748634
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC.C=CC(=C)Cl
InChIInChI=1S/C5H8O2.C4H5Cl/c1-4(2)5(6)7-3;1-3-4(2)5/h1H2,2-3H3;3H,1-2H2
InChIKeyGJOQTRKLCJTTRX-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methylprop-2-enoate;tetrakis(prop-2-enoate);silicon(4+)
CID 157143230
buta-1,3-diene;methyl 2-methylprop-2-enoate;prop-2-enoic acid
CID 121332885
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methyl 2-methylprop-2-enoate;polane
CID 173074189
hydroxylamine;methyl 2-methylprop-2-enoate
CID 174509239
azane;ethane;bis(methyl 2-methylprop-2-enoate)
CID 173203662
deuterium monohydride;methyl 2-methylprop-2-enoate
CID 161063033
ethenyl acetate;methyl 2-methylprop-2-enoate
CID 22003389
carbonodithioic S,S-acid;methyl 2-methylprop-2-enoate
CID 87195360

Frequently Asked Questions

What is the IUPAC name of 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate?
The IUPAC name of 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate (CID 86748634) is 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate?
The canonical SMILES for 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate is C=C(C)C(=O)OC.C=CC(=C)Cl.
What is the InChIKey of 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate?
The InChIKey is GJOQTRKLCJTTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O2.C4H5Cl/c1-4(2)5(6)7-3;1-3-4(2)5/h1H2,2-3H3;3H,1-2H2.
What are the key properties of 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate?
2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate has a molecular weight of 188.65 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobuta-1,3-diene;methyl 2-methylprop-2-enoate is sourced from PubChem (CID 86748634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).