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

C18H17NO3 — CID 125486971

IUPAC(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid
SMILESC/C(C#C[C@](O)(c1ccccc1)C1(C#N)CCC1)=C/C(=O)O
InChIInChI=1S/C18H17NO3/c1-14(12-16(20)21)8-11-18(22,15-6-3-2-4-7-15)17(13-19)9-5-10-17/h2-4,6-7,12,22H,5,9-10H2,1H3,(H,20,21)/b14-12-/t18-/m0/s1
InChIKeyXNWCQORZBHGZID-FFWXCITRSA-N
MW295.34 g/mol
LogP2.60
Rot. Bonds3

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

(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid (PubChem CID 125486971) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid.

Molecular Properties

Compound Name(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid
PubChem CID125486971
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid
SMILESC/C(C#C[C@](O)(c1ccccc1)C1(C#N)CCC1)=C/C(=O)O
InChIInChI=1S/C18H17NO3/c1-14(12-16(20)21)8-11-18(22,15-6-3-2-4-7-15)17(13-19)9-5-10-17/h2-4,6-7,12,22H,5,9-10H2,1H3,(H,20,21)/b14-12-/t18-/m0/s1
InChIKeyXNWCQORZBHGZID-FFWXCITRSA-N
XLogP2.60
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.60
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-6-phenyl-3-propylhex-2-en-4-ynoic acid
CID 125486405
1-(1-hydroxy-1-phenylprop-2-ynyl)cyclobutane-1-carbonitrile
CID 118671494
4-[(3R)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-ynyl]benzoic acid
CID 125468810
1-(1-hydroxy-1-phenylbutyl)cyclohexane-1-carbonitrile
CID 79129358
2-(1-hydroxy-1-phenylethyl)-1,3-dihydroindene-2-carbonitrile
CID 79130749
3-(1-hydroxy-1-phenylethyl)oxane-3-carbonitrile
CID 103715669
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-2,3-dimethylhept-2-en-4-ynoic acid
CID 125486812
(Z,6S)-6-(1-cyanocyclopropyl)-6-hydroxy-3-propylhept-2-en-4-ynoic acid
CID 125486430
(Z,6R)-6-(1-cyanocyclopropyl)-3-ethyl-6-hydroxy-7-methyloct-2-en-4-ynoic acid
CID 125487160
N-(1-cyanocyclobutyl)-3-hydroxy-N-methyl-3-phenylbutanamide
CID 110025058
methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate
CID 125468209
1-cyano-N-(2-methyl-2-phenylpropyl)cyclobutane-1-carboxamide
CID 115183413

Frequently Asked Questions

What is the IUPAC name of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid?
The IUPAC name of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid (CID 125486971) is (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid.
What is the SMILES notation for (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid?
The canonical SMILES for (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid is C/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-3-methyl-6-phenylhex-2-en-4-ynoic acid?
The InChIKey is XNWCQORZBHGZID-FFWXCITRSA-N. The full InChI is InChI=1S/C18H17NO3/c1-14(12-16(20)21)8-11-18(22,15-6-3-2-4-7-15)17(13-19)9-5-10-17/h2-4,6-7,12,22H,5,9-10H2,1H3,(H,20,21)/b14-12-/t18-/m0/s1.
What are the key properties of (Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid?
(Z,6R)-6-(1-cyanocyclobutyl)-6-hydroxy-3-methyl-6-phenylhex-2-en-4-ynoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.60, 3 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-3-methyl-6-phenylhex-2-en-4-ynoic acid is sourced from PubChem (CID 125486971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).