3-methyl-2-propan-2-ylbut-2-enoyl chloride

C8H13ClO — CID 58801022

IUPAC3-methyl-2-propan-2-ylbut-2-enoyl chloride
SMILESCC(C)=C(C(=O)Cl)C(C)C
InChIInChI=1S/C8H13ClO/c1-5(2)7(6(3)4)8(9)10/h5H,1-4H3
InChIKeyWHBKFDXPFCJRFA-UHFFFAOYSA-N
MW160.64 g/mol
LogP2.74
Rot. Bonds2

About 3-methyl-2-propan-2-ylbut-2-enoyl chloride

3-methyl-2-propan-2-ylbut-2-enoyl chloride (PubChem CID 58801022) has the molecular formula C8H13ClO and a molecular weight of 160.64 g/mol. Its IUPAC name is 3-methyl-2-propan-2-ylbut-2-enoyl chloride.

Molecular Properties

Compound Name3-methyl-2-propan-2-ylbut-2-enoyl chloride
PubChem CID58801022
Molecular FormulaC8H13ClO
Molecular Weight160.64 g/mol
Exact Mass160.07
IUPAC Name3-methyl-2-propan-2-ylbut-2-enoyl chloride
SMILESCC(C)=C(C(=O)Cl)C(C)C
InChIInChI=1S/C8H13ClO/c1-5(2)7(6(3)4)8(9)10/h5H,1-4H3
InChIKeyWHBKFDXPFCJRFA-UHFFFAOYSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.64
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

acetyl chloride;bis(trichloroalumane)
CID 11121501
2-methylpropanoic acid;ruthenium
CID 88674751
2,3-dimethylbut-2-enedioyl dichloride
CID 123868279
2-chloropropane;methyl acetate
CID 157293612
[(2S,3R)-3-chlorobutan-2-yl] carbonochloridate
CID 130632234
2,4-dimethylpent-2-en-3-yl acetate
CID 12729387
methyl 2-(1-aminoethyl)-3-methylbut-2-enoate;hydrochloride
CID 174611487
carbonyl dichloride;propan-2-one
CID 161102507
acetyl chloride;methane
CID 161264261
propan-2-yl carbonochloridate
CID 7917
(2S)-2-methyl-3-oxobutanoyl chloride
CID 102579791
acetic acid;2-chloro-2-oxoacetic acid
CID 162320827

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-propan-2-ylbut-2-enoyl chloride?
The IUPAC name of 3-methyl-2-propan-2-ylbut-2-enoyl chloride (CID 58801022) is 3-methyl-2-propan-2-ylbut-2-enoyl chloride.
What is the SMILES notation for 3-methyl-2-propan-2-ylbut-2-enoyl chloride?
The canonical SMILES for 3-methyl-2-propan-2-ylbut-2-enoyl chloride is CC(C)=C(C(=O)Cl)C(C)C.
What is the InChIKey of 3-methyl-2-propan-2-ylbut-2-enoyl chloride?
The InChIKey is WHBKFDXPFCJRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO/c1-5(2)7(6(3)4)8(9)10/h5H,1-4H3.
What are the key properties of 3-methyl-2-propan-2-ylbut-2-enoyl chloride?
3-methyl-2-propan-2-ylbut-2-enoyl chloride has a molecular weight of 160.64 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-propan-2-ylbut-2-enoyl chloride is sourced from PubChem (CID 58801022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).