butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate

C12H21ClO3 — CID 88654960

IUPACbutane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate
SMILESCCCC.CCOC(=O)C(C(=O)Cl)=C(C)C
InChIInChI=1S/C8H11ClO3.C4H10/c1-4-12-8(11)6(5(2)3)7(9)10;1-3-4-2/h4H2,1-3H3;3-4H2,1-2H3
InChIKeyDHDMTAWGYUWMGV-UHFFFAOYSA-N
MW248.75 g/mol
LogP3.46
Rot. Bonds4

About butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate

butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate (PubChem CID 88654960) has the molecular formula C12H21ClO3 and a molecular weight of 248.75 g/mol. Its IUPAC name is butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate.

Molecular Properties

Compound Namebutane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate
PubChem CID88654960
Molecular FormulaC12H21ClO3
Molecular Weight248.75 g/mol
Exact Mass248.12
IUPAC Namebutane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate
SMILESCCCC.CCOC(=O)C(C(=O)Cl)=C(C)C
InChIInChI=1S/C8H11ClO3.C4H10/c1-4-12-8(11)6(5(2)3)7(9)10;1-3-4-2/h4H2,1-3H3;3-4H2,1-2H3
InChIKeyDHDMTAWGYUWMGV-UHFFFAOYSA-N
XLogP3.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methyl-3-oxo-2-propan-2-ylidenepentanoate
CID 177307724
ethyl 2-chloro-2-oxoacetate;hydrate
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ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
ethyl 3,4,4-trichloro-2-(dichloromethylidene)but-3-enoate
CID 12721607
ethyl 2-(1-ethoxyethylidene)-3-oxopentanoate
CID 175856587
ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
CID 162716164
cobalt;bis(ethyl (E)-2-acetyl-3-hydroxybut-2-enoate)
CID 134899526
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
diethyl 2-but-3-yn-2-ylidenepropanedioate
CID 59650926

Frequently Asked Questions

What is the IUPAC name of butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate?
The IUPAC name of butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate (CID 88654960) is butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate.
What is the SMILES notation for butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate?
The canonical SMILES for butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate is CCCC.CCOC(=O)C(C(=O)Cl)=C(C)C.
What is the InChIKey of butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate?
The InChIKey is DHDMTAWGYUWMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO3.C4H10/c1-4-12-8(11)6(5(2)3)7(9)10;1-3-4-2/h4H2,1-3H3;3-4H2,1-2H3.
What are the key properties of butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate?
butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate has a molecular weight of 248.75 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;ethyl 2-carbonochloridoyl-3-methylbut-2-enoate is sourced from PubChem (CID 88654960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).