(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid

C20H21NO3 — CID 125486405

IUPAC(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid
SMILESCCC/C(C#C[C@](O)(c1ccccc1)C1(C#N)CCC1)=C/C(=O)O
InChIInChI=1S/C20H21NO3/c1-2-7-16(14-18(22)23)10-13-20(24,17-8-4-3-5-9-17)19(15-21)11-6-12-19/h3-5,8-9,14,24H,2,6-7,11-12H2,1H3,(H,22,23)/b16-14-/t20-/m0/s1
InChIKeyCSMITQIAYZKJBI-HZMYXVCSSA-N
MW323.39 g/mol
LogP3.38
Rot. Bonds5

About (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid

(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid (PubChem CID 125486405) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid.

Molecular Properties

Compound Name(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid
PubChem CID125486405
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid
SMILESCCC/C(C#C[C@](O)(c1ccccc1)C1(C#N)CCC1)=C/C(=O)O
InChIInChI=1S/C20H21NO3/c1-2-7-16(14-18(22)23)10-13-20(24,17-8-4-3-5-9-17)19(15-21)11-6-12-19/h3-5,8-9,14,24H,2,6-7,11-12H2,1H3,(H,22,23)/b16-14-/t20-/m0/s1
InChIKeyCSMITQIAYZKJBI-HZMYXVCSSA-N
XLogP3.38
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid
CID 125486971
(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid
CID 125486430
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
1-(1-hydroxy-1-phenylbutyl)cyclohexane-1-carbonitrile
CID 79129358
(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid
CID 125487160
4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
CID 125468810
3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile
CID 103715669
N-(1-cyanocyclobutyl)-3-hydroxy-N-methyl-3-phenylbutanamide
CID 110025058
2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749
1-cyano-N-(2-methyl-2-phenylpropyl)cyclobutane-1-carboxamide
CID 115183413
2-hydroxy-2-phenylhexan-3-one
CID 3696245
3-(1-hydroxy-2-methoxy-1-phenylethyl)-1,1-dioxothiolane-3-carbonitrile
CID 103466442

Frequently Asked Questions

What is the IUPAC name of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid?
The IUPAC name of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid (CID 125486405) is (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid.
What is the SMILES notation for (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid?
The canonical SMILES for (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid is CCC/C(C#C[C@](O)(c1ccccc1)C1(C#N)CCC1)=C/C(=O)O.
What is the InChIKey of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid?
The InChIKey is CSMITQIAYZKJBI-HZMYXVCSSA-N. The full InChI is InChI=1S/C20H21NO3/c1-2-7-16(14-18(22)23)10-13-20(24,17-8-4-3-5-9-17)19(15-21)11-6-12-19/h3-5,8-9,14,24H,2,6-7,11-12H2,1H3,(H,22,23)/b16-14-/t20-/m0/s1.
What are the key properties of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid?
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-6-phenyl-3-propylhex-2-en-4-ynoic acid is sourced from PubChem (CID 125486405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).