2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid

C8H12ClNO3 — CID 106440927

IUPAC2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid
SMILESCC(=CCl)CC(C)(C(N)=O)C(=O)O
InChIInChI=1S/C8H12ClNO3/c1-5(4-9)3-8(2,6(10)11)7(12)13/h4H,3H2,1-2H3,(H2,10,11)(H,12,13)
InChIKeyXWUNGIUNIPUFAU-UHFFFAOYSA-N
MW205.64 g/mol
LogP1.10
Rot. Bonds4

About 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid

2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid (PubChem CID 106440927) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid.

Molecular Properties

Compound Name2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid
PubChem CID106440927
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid
SMILESCC(=CCl)CC(C)(C(N)=O)C(=O)O
InChIInChI=1S/C8H12ClNO3/c1-5(4-9)3-8(2,6(10)11)7(12)13/h4H,3H2,1-2H3,(H2,10,11)(H,12,13)
InChIKeyXWUNGIUNIPUFAU-UHFFFAOYSA-N
XLogP1.10
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-ethyl-2,4-dimethylpent-4-enoic acid
CID 106439379
5-chloro-2-cyclopropyl-2,4-dimethylpent-4-enoic acid
CID 106439411
2-carbamoyl-2-methylhex-5-enoic acid
CID 114899922
2-carbamoyl-2,4-dimethylpentanoic acid
CID 114899918
2-carbamoyl-2-methylpent-4-ynoic acid
CID 112692966
2-carbamoyl-8-hydroxy-2-methyloctanoic acid
CID 107708146
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
2-carbamoyl-4-ethoxy-2-methylbutanoic acid
CID 114899702
2-chloro-2-methylpropanamide;hydrochloride
CID 141117317
2-carbamoyl-2-methyl-4-propan-2-yloxybutanoic acid
CID 114899712
5-chloro-4-methyl-2-propan-2-ylpent-4-enoic acid
CID 106439369
acetyl chloride;2,2-dimethylpropanamide
CID 157270629

Frequently Asked Questions

What is the IUPAC name of 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid?
The IUPAC name of 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid (CID 106440927) is 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid.
What is the SMILES notation for 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid?
The canonical SMILES for 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid is CC(=CCl)CC(C)(C(N)=O)C(=O)O.
What is the InChIKey of 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid?
The InChIKey is XWUNGIUNIPUFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-5(4-9)3-8(2,6(10)11)7(12)13/h4H,3H2,1-2H3,(H2,10,11)(H,12,13).
What are the key properties of 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid?
2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid has a molecular weight of 205.64 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-5-chloro-2,4-dimethylpent-4-enoic acid is sourced from PubChem (CID 106440927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).