4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid

C8H11ClO4 — CID 173450863

IUPAC4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid
SMILESCOC(=O)C(C)(C=C(C)Cl)C(=O)O
InChIInChI=1S/C8H11ClO4/c1-5(9)4-8(2,6(10)11)7(12)13-3/h4H,1-3H3,(H,10,11)
InChIKeyDVSISOHXUFVUSA-UHFFFAOYSA-N
MW206.62 g/mol
LogP1.39
Rot. Bonds3

About 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid

4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid (PubChem CID 173450863) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid.

Molecular Properties

Compound Name4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid
PubChem CID173450863
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid
SMILESCOC(=O)C(C)(C=C(C)Cl)C(=O)O
InChIInChI=1S/C8H11ClO4/c1-5(9)4-8(2,6(10)11)7(12)13-3/h4H,1-3H3,(H,10,11)
InChIKeyDVSISOHXUFVUSA-UHFFFAOYSA-N
XLogP1.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 172751542
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3-hydroxy-2,2-dimethylpropanoic acid;methyl 3-hydroxy-2,2-dimethylpropanoate
CID 159359764
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6-methoxy-2,3,5,5-tetramethyl-6-oxohex-3-enoic acid
CID 58764884
3-hydroxy-2,2-bis(hydroxymethyl)propanoic acid;methyl 3-hydroxy-2,2-bis(hydroxymethyl)propanoate
CID 159574847
methyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
CID 72723335
methyl 2-bromo-2-chloropropanoate
CID 11052670
bis(2-amino-2-methylpropanoic acid);methyl 2-amino-2-methylpropanoate;2-methyl-2-(methylamino)propanoic acid
CID 158876988
carbonochloridic acid;2-methylpropane-2-thiol
CID 21421000
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CID 12587002

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid?
The IUPAC name of 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid (CID 173450863) is 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid.
What is the SMILES notation for 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid?
The canonical SMILES for 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid is COC(=O)C(C)(C=C(C)Cl)C(=O)O.
What is the InChIKey of 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid?
The InChIKey is DVSISOHXUFVUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-5(9)4-8(2,6(10)11)7(12)13-3/h4H,1-3H3,(H,10,11).
What are the key properties of 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid?
4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid has a molecular weight of 206.62 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methoxycarbonyl-2-methylpent-3-enoic acid is sourced from PubChem (CID 173450863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).