(2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid

C13H17NO3 — CID 125484905

IUPAC(2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid
SMILESCC(/C=C/[C@](C)(O)C1(C#N)CC1)=C(\C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(10(2)11(15)16)4-5-12(3,17)13(8-14)6-7-13/h4-5,17H,6-7H2,1-3H3,(H,15,16)/b5-4+,10-9-/t12-/m0/s1
InChIKeyLIRJQADJXDKQMJ-IAGBKJSFSA-N
MW235.28 g/mol
LogP2.02
Rot. Bonds4

About (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid

(2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid (PubChem CID 125484905) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid.

Molecular Properties

Compound Name(2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid
PubChem CID125484905
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid
SMILESCC(/C=C/[C@](C)(O)C1(C#N)CC1)=C(\C)C(=O)O
InChIInChI=1S/C13H17NO3/c1-9(10(2)11(15)16)4-5-12(3,17)13(8-14)6-7-13/h4-5,17H,6-7H2,1-3H3,(H,15,16)/b5-4+,10-9-/t12-/m0/s1
InChIKeyLIRJQADJXDKQMJ-IAGBKJSFSA-N
XLogP2.02
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
CID 125486812
1-(2-hydroxy-1-oxopropan-2-yl)cyclooctane-1-carbonitrile
CID 80603940
1-(2-hydroxy-1-oxopropan-2-yl)cyclohexane-1-carbonitrile
CID 79126716
2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid
CID 125468273
3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile
CID 125469032
4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid
CID 125468780
(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid
CID 125486430
2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid
CID 125468374
(E,6R)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
CID 125486503
(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-(trifluoromethyl)hept-2-en-4-ynamide
CID 125486504
3-(3-hydroxypentan-3-yl)-1,1-dioxothiolane-3-carbonitrile
CID 115338161
2-tert-butyl-2-cyano-7-azaspiro[3.5]nonane-7-carboxylic acid
CID 146599492

Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid?
The IUPAC name of (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid (CID 125484905) is (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid.
What is the SMILES notation for (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid?
The canonical SMILES for (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid is CC(/C=C/[C@](C)(O)C1(C#N)CC1)=C(\C)C(=O)O.
What is the InChIKey of (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid?
The InChIKey is LIRJQADJXDKQMJ-IAGBKJSFSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(10(2)11(15)16)4-5-12(3,17)13(8-14)6-7-13/h4-5,17H,6-7H2,1-3H3,(H,15,16)/b5-4+,10-9-/t12-/m0/s1.
What are the key properties of (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid?
(2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-2,3-dimethylhepta-2,4-dienoic acid is sourced from PubChem (CID 125484905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).