4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid

C19H23NO3 — CID 125468780

IUPAC4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid
SMILESCCC(CC)[C@](O)(/C=C/c1ccc(C(=O)O)cc1)C1(C#N)CC1
InChIInChI=1S/C19H23NO3/c1-3-16(4-2)19(23,18(13-20)11-12-18)10-9-14-5-7-15(8-6-14)17(21)22/h5-10,16,23H,3-4,11-12H2,1-2H3,(H,21,22)/b10-9+/t19-/m1/s1
InChIKeyMNGSEHRXMJFEFL-JBVUFVISSA-N
MW313.40 g/mol
LogP3.87
Rot. Bonds7

About 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid

4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid (PubChem CID 125468780) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid.

Molecular Properties

Compound Name4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid
PubChem CID125468780
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid
SMILESCCC(CC)[C@](O)(/C=C/c1ccc(C(=O)O)cc1)C1(C#N)CC1
InChIInChI=1S/C19H23NO3/c1-3-16(4-2)19(23,18(13-20)11-12-18)10-9-14-5-7-15(8-6-14)17(21)22/h5-10,16,23H,3-4,11-12H2,1-2H3,(H,21,22)/b10-9+/t19-/m1/s1
InChIKeyMNGSEHRXMJFEFL-JBVUFVISSA-N
XLogP3.87
TPSA81.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.87
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,3S)-3-(1-cyanocyclopropyl)-3-hydroxy-4-methylpent-1-enyl]benzoic acid
CID 125468374
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[2-(4-cyanophenyl)ethenyl]benzoic acid
CID 70535235
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
4-[(Z)-prop-1-enyl]benzoic acid
CID 70130780
4-[(1E,3E)-4-(4-carboxyphenyl)buta-1,3-dienyl]benzoic acid
CID 20519037
4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 66896163
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
4-[(3R)-3-(1-cyanocyclopropyl)-3-cyclopropyl-3-hydroxyprop-1-ynyl]benzoic acid
CID 125468788
3-[(E,3R)-3-(1-cyanocyclopropyl)-3-hydroxybut-1-enyl]benzonitrile
CID 125469032
4-[(E)-3-propyl-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hex-1-enyl]benzoic acid
CID 10113682

Frequently Asked Questions

What is the IUPAC name of 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid?
The IUPAC name of 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid (CID 125468780) is 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid.
What is the SMILES notation for 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid?
The canonical SMILES for 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid is CCC(CC)[C@](O)(/C=C/c1ccc(C(=O)O)cc1)C1(C#N)CC1.
What is the InChIKey of 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid?
The InChIKey is MNGSEHRXMJFEFL-JBVUFVISSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-16(4-2)19(23,18(13-20)11-12-18)10-9-14-5-7-15(8-6-14)17(21)22/h5-10,16,23H,3-4,11-12H2,1-2H3,(H,21,22)/b10-9+/t19-/m1/s1.
What are the key properties of 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid?
4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E,3S)-3-(1-cyanocyclopropyl)-4-ethyl-3-hydroxyhex-1-enyl]benzoic acid is sourced from PubChem (CID 125468780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).