2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid

C17H19NO3 — CID 125468374

IUPAC2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid
SMILESCC(C)[C@](O)(/C=C/c1ccccc1C(=O)O)C1(C#N)CC1
InChIInChI=1S/C17H19NO3/c1-12(2)17(21,16(11-18)9-10-16)8-7-13-5-3-4-6-14(13)15(19)20/h3-8,12,21H,9-10H2,1-2H3,(H,19,20)/b8-7+/t17-/m1/s1
InChIKeyPCYSKNVDBYQSDS-IWAYRVGRSA-N
MW285.34 g/mol
LogP3.09
Rot. Bonds5

About 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid

2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid (PubChem CID 125468374) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid.

Molecular Properties

Compound Name2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid
PubChem CID125468374
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid
SMILESCC(C)[C@](O)(/C=C/c1ccccc1C(=O)O)C1(C#N)CC1
InChIInChI=1S/C17H19NO3/c1-12(2)17(21,16(11-18)9-10-16)8-7-13-5-3-4-6-14(13)15(19)20/h3-8,12,21H,9-10H2,1-2H3,(H,19,20)/b8-7+/t17-/m1/s1
InChIKeyPCYSKNVDBYQSDS-IWAYRVGRSA-N
XLogP3.09
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzonitrile
CID 125468985
2-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]-5-methoxybenzoic acid
CID 125468273
2-[(E)-3,3,3-trifluoroprop-1-enyl]benzoic acid
CID 125476108
2-[(3S)-3-(3-cyanooxetan-3-yl)-3-hydroxy-4-methylpent-1-ynyl]benzoic acid
CID 125468469
2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-3-phenylprop-1-enyl]benzonitrile
CID 125468933
2-[(1E)-buta-1,3-dienyl]benzoic acid
CID 20520746
2-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 54428539
2-but-1-enylbenzoic acid
CID 66860810
benzoic acid;2-ethenylbenzoic acid
CID 158841861
[(E,3S)-3-(1-cyanocyclobutyl)-3-hydroxy-4-methylpent-1-enyl]boronic acid
CID 125469649
2-ethenylbenzoic acid;europium
CID 174925184
2-[2-(2-bromophenyl)ethenyl]benzoic acid
CID 54475842

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid?
The IUPAC name of 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid (CID 125468374) is 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid.
What is the SMILES notation for 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid?
The canonical SMILES for 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid is CC(C)[C@](O)(/C=C/c1ccccc1C(=O)O)C1(C#N)CC1.
What is the InChIKey of 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid?
The InChIKey is PCYSKNVDBYQSDS-IWAYRVGRSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(2)17(21,16(11-18)9-10-16)8-7-13-5-3-4-6-14(13)15(19)20/h3-8,12,21H,9-10H2,1-2H3,(H,19,20)/b8-7+/t17-/m1/s1.
What are the key properties of 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid?
2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid is sourced from PubChem (CID 125468374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).