2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid

C8H11ClO4 — CID 173184949

IUPAC2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CCl)C(=O)O
InChIInChI=1S/C8H11ClO4/c1-3-5(2)13-8(12)6(4-9)7(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyGKXUKHSGGKXJQN-UHFFFAOYSA-N
MW206.62 g/mol
LogP1.54
Rot. Bonds4

About 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid

2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid (PubChem CID 173184949) has the molecular formula C8H11ClO4 and a molecular weight of 206.62 g/mol. Its IUPAC name is 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid.

Molecular Properties

Compound Name2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid
PubChem CID173184949
Molecular FormulaC8H11ClO4
Molecular Weight206.62 g/mol
Exact Mass206.03
IUPAC Name2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid
SMILESCCC(C)OC(=O)C(=CCl)C(=O)O
InChIInChI=1S/C8H11ClO4/c1-3-5(2)13-8(12)6(4-9)7(10)11/h4-5H,3H2,1-2H3,(H,10,11)
InChIKeyGKXUKHSGGKXJQN-UHFFFAOYSA-N
XLogP1.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.62
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
2-butan-2-yloxycarbonyl-3-(4-fluoroanilino)prop-2-enoic acid
CID 66815516
2-butan-2-yloxycarbonyl-3-(2-chloroanilino)prop-2-enoic acid
CID 68931598
2-butan-2-yloxycarbonyl-3-[(4-chloro-7-oxocyclohepta-1,3,5-trien-1-yl)amino]prop-2-enoic acid
CID 173430603
2-butan-2-yloxycarbonyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 173093646
2-butan-2-yloxycarbonyl-3-(4-nitrophenyl)prop-2-enoic acid
CID 67188096
2-butan-2-yloxyprop-2-enoic acid
CID 87059295
2-O-butan-2-yl 1-O-ethenyl oxalate
CID 152731747
acetylene;butan-2-yl hydrogen carbonate
CID 87851558
4-butan-2-yloxy-3-chloro-2,4-dioxobutanoic acid
CID 87244270
butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 151787281
butan-2-yl 2-chloropropanoate
CID 519977

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid?
The IUPAC name of 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid (CID 173184949) is 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid.
What is the SMILES notation for 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid?
The canonical SMILES for 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid is CCC(C)OC(=O)C(=CCl)C(=O)O.
What is the InChIKey of 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid?
The InChIKey is GKXUKHSGGKXJQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClO4/c1-3-5(2)13-8(12)6(4-9)7(10)11/h4-5H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid?
2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid has a molecular weight of 206.62 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxycarbonyl-3-chloroprop-2-enoic acid is sourced from PubChem (CID 173184949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).