cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid

C10H14O4 — CID 56601612

IUPACcis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(C(=O)O)C(=O)OC(C)C
InChIInChI=1S/C10H14O4/c1-4-7-5-10(7,8(11)12)9(13)14-6(2)3/h4,6-7H,1,5H2,2-3H3,(H,11,12)/t7-,10+/m1/s1
InChIKeyJRDUYYFCQZCQPG-XCBNKYQSSA-N
MW198.22 g/mol
LogP1.21
Rot. Bonds4

About cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid

cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid (PubChem CID 56601612) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
PubChem CID56601612
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namecis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@]1(C(=O)O)C(=O)OC(C)C
InChIInChI=1S/C10H14O4/c1-4-7-5-10(7,8(11)12)9(13)14-6(2)3/h4,6-7H,1,5H2,2-3H3,(H,11,12)/t7-,10+/m1/s1
InChIKeyJRDUYYFCQZCQPG-XCBNKYQSSA-N
XLogP1.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
2-ethenyl-1-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]cyclopropane-1-carboxylic acid
CID 174563489
ethane-1,2-diol;2-ethenyl-1-ethoxycarbonylcyclopropane-1-carboxylic acid;1-O-ethyl 1-O'-(2-hydroxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 159587669
bis[2-(2-ethoxyethoxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 57266237
dipropan-2-yl tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15,15-dicarboxylate
CID 14173409
2-[3,3-bis(propan-2-yloxycarbonyl)cyclobutyl]acetic acid
CID 121208309
2-(2-methylprop-1-enyl)cyclopropane-1,1-dicarboxylic acid
CID 20558390
1-O-(1-adamantyl) 1-O'-[3-[1-(1-adamantyloxycarbonyl)-2-ethenylcyclopropanecarbonyl]oxy-1-adamantyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 126482536
propan-2-yl (1S,2S,5S)-1-hydroxy-2-[(E)-2-[(1R,2R,3R)-2-hydroxy-3-methyl-2-propan-2-yloxycarbonylcyclopentyl]ethenyl]-5-methylcyclopentane-1-carboxylate
CID 139092272
propan-2-yl 2-formylbicyclo[2.2.1]heptane-1-carboxylate
CID 57085766
1-O-ethyl 1-O'-[2-(ethylcarbamoyloxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227319
(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
CID 161195875

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid (CID 56601612) is cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid is C=C[C@@H]1C[C@]1(C(=O)O)C(=O)OC(C)C.
What is the InChIKey of cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid?
The InChIKey is JRDUYYFCQZCQPG-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-7-5-10(7,8(11)12)9(13)14-6(2)3/h4,6-7H,1,5H2,2-3H3,(H,11,12)/t7-,10+/m1/s1.
What are the key properties of cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid?
cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid has a molecular weight of 198.22 g/mol, XLogP of 1.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-ethenyl-1-propan-2-yloxycarbonylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 56601612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).