(Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid

C23H31NO3 — CID 71147967

IUPAC(Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCC(C)(C)c1ccc(C2C(C/C=C\CCCC(=O)O)[C@H](C#N)C[C@H]2O)cc1
InChIInChI=1S/C23H31NO3/c1-23(2,3)18-12-10-16(11-13-18)22-19(17(15-24)14-20(22)25)8-6-4-5-7-9-21(26)27/h4,6,10-13,17,19-20,22,25H,5,7-9,14H2,1-3H3,(H,26,27)/b6-4-/t17-,19?,20+,22?/m0/s1
InChIKeySKJHAGLXQTTZOR-LOGGVXDCSA-N
MW369.51 g/mol
LogP4.79
Rot. Bonds7

About (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid

(Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 71147967) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID71147967
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Name(Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid
SMILESCC(C)(C)c1ccc(C2C(C/C=C\CCCC(=O)O)[C@H](C#N)C[C@H]2O)cc1
InChIInChI=1S/C23H31NO3/c1-23(2,3)18-12-10-16(11-13-18)22-19(17(15-24)14-20(22)25)8-6-4-5-7-9-21(26)27/h4,6,10-13,17,19-20,22,25H,5,7-9,14H2,1-3H3,(H,26,27)/b6-4-/t17-,19?,20+,22?/m0/s1
InChIKeySKJHAGLXQTTZOR-LOGGVXDCSA-N
XLogP4.79
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

7-[(1S,2S,3R,5R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 67155939
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methylheptan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794676
methyl (Z)-7-[(1S,2S,3R)-5-cyano-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoate
CID 143891778
(Z)-7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(3-hydroxy-2-methyloctan-2-yl)phenyl]cyclopentyl]hept-5-enoic acid
CID 59794691
7-[(1R,2S,3S,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-1-iodohexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68862022
7-[(2S,3R)-2-(4-hexylphenyl)-3-hydroxy-5-methylcyclopentyl]hept-5-enoic acid
CID 123494501
7-[(1R,2S,5R)-5-chloro-2-(4-hexylphenyl)-3-hydroxycyclopentyl]hept-5-enoic acid
CID 91350749
(Z)-7-[(1R,2S,3S,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxyhexyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 68585316
7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018007
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-[(1R)-1-hydroxyhexyl]phenyl]cyclopentyl]hept-5-enoic acid
CID 67018005
methyl 7-[(1R,2S,3R,5R)-5-chloro-3-hydroxy-2-[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]cyclopentyl]hept-5-enoate
CID 69352692
(Z)-7-[(1R,2S,3R,5S)-5-chloro-3-hydroxy-2-[4-(1-hydroxycyclobutyl)phenyl]cyclopentyl]hept-5-enoic acid
CID 69351662

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid (CID 71147967) is (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid is CC(C)(C)c1ccc(C2C(C/C=C\CCCC(=O)O)[C@H](C#N)C[C@H]2O)cc1.
What is the InChIKey of (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is SKJHAGLXQTTZOR-LOGGVXDCSA-N. The full InChI is InChI=1S/C23H31NO3/c1-23(2,3)18-12-10-16(11-13-18)22-19(17(15-24)14-20(22)25)8-6-4-5-7-9-21(26)27/h4,6,10-13,17,19-20,22,25H,5,7-9,14H2,1-3H3,(H,26,27)/b6-4-/t17-,19?,20+,22?/m0/s1.
What are the key properties of (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 369.51 g/mol, XLogP of 4.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(3R,5R)-2-(4-tert-butylphenyl)-5-cyano-3-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 71147967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).