cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid

C13H17NO3 — CID 13323873

IUPACcis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid
SMILESN#CCCC/C=C\C[C@H]1C(=O)CC[C@@H]1C(=O)O
InChIInChI=1S/C13H17NO3/c14-9-5-3-1-2-4-6-10-11(13(16)17)7-8-12(10)15/h2,4,10-11H,1,3,5-8H2,(H,16,17)/b4-2-/t10-,11+/m1/s1
InChIKeyMDGGIRHGKZVAMQ-ADAMHKFESA-N
MW235.28 g/mol
LogP2.31
Rot. Bonds6

About cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid

cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid (PubChem CID 13323873) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid
PubChem CID13323873
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namecis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid
SMILESN#CCCC/C=C\C[C@H]1C(=O)CC[C@@H]1C(=O)O
InChIInChI=1S/C13H17NO3/c14-9-5-3-1-2-4-6-10-11(13(16)17)7-8-12(10)15/h2,4,10-11H,1,3,5-8H2,(H,16,17)/b4-2-/t10-,11+/m1/s1
InChIKeyMDGGIRHGKZVAMQ-ADAMHKFESA-N
XLogP2.31
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(Z)-7-[(1R)-2-[(E)-oct-1-enyl]-5-oxocyclopentyl]hept-5-enenitrile
CID 142894485
methyl 2-[[(1R,2S)-2-[(Z)-hept-2-enyl]-3-oxocyclopentanecarbonyl]amino]-3-methylpentanoate
CID 91752067
7-[(1R,2R)-2-(7-cyanohept-1-enyl)-5-oxocyclopentyl]-2,2-dihydroxyheptanoic acid
CID 70619273
(Z)-7-[(1R,2R)-2-[(E)-oct-2-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 6444249
cis-methyl (1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 175518754
(E)-7-[2-[(E)-3-hydroxypent-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403799
(E)-7-[3-hydroxy-2-[(E)-3-hydroxy-4-phenylbut-1-enyl]-6-oxocyclohexyl]hept-5-enoic acid
CID 11531140
trans-(2R,3R)-2-(8,8-dihydroxyoct-2-enyl)-3-oct-1-enylcyclopentan-1-one
CID 57296071
(1R,2S,3R)-3-ethyl-2-methyl-4-oxocyclohexane-1-carboxylic acid
CID 130777487
1-(3-cyanopropyl)-5-oxopyrrolidine-2-carboxylic acid
CID 62873820
(E)-7-[2-[(E)-3-hydroxyhept-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 21403711
trans-(2R,3S)-3-butyl-2-(7-oxooct-2-enyl)cyclopentan-1-one
CID 91175324

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid (CID 13323873) is cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid is N#CCCC/C=C\C[C@H]1C(=O)CC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid?
The InChIKey is MDGGIRHGKZVAMQ-ADAMHKFESA-N. The full InChI is InChI=1S/C13H17NO3/c14-9-5-3-1-2-4-6-10-11(13(16)17)7-8-12(10)15/h2,4,10-11H,1,3,5-8H2,(H,16,17)/b4-2-/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(Z)-6-cyanohex-2-enyl]-3-oxocyclopentane-1-carboxylic acid is sourced from PubChem (CID 13323873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).