cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate

C25H34O4 — CID 147653880

IUPACcyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate
SMILESO=C(/C=C/c1cccc(CC[C@H](C(=O)OC2CCCC2)C2CCCCC2)c1)CO
InChIInChI=1S/C25H34O4/c26-18-22(27)15-13-19-7-6-8-20(17-19)14-16-24(21-9-2-1-3-10-21)25(28)29-23-11-4-5-12-23/h6-8,13,15,17,21,23-24,26H,1-5,9-12,14,16,18H2/b15-13+/t24-/m0/s1
InChIKeyGKANFGHNVLAWSZ-RQOTYCFOSA-N
MW398.54 g/mol
LogP4.88
Rot. Bonds9

About cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate

cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate (PubChem CID 147653880) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate
PubChem CID147653880
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Namecyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate
SMILESO=C(/C=C/c1cccc(CC[C@H](C(=O)OC2CCCC2)C2CCCCC2)c1)CO
InChIInChI=1S/C25H34O4/c26-18-22(27)15-13-19-7-6-8-20(17-19)14-16-24(21-9-2-1-3-10-21)25(28)29-23-11-4-5-12-23/h6-8,13,15,17,21,23-24,26H,1-5,9-12,14,16,18H2/b15-13+/t24-/m0/s1
InChIKeyGKANFGHNVLAWSZ-RQOTYCFOSA-N
XLogP4.88
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclopentyl (2S)-2-cyclohexyl-4-[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]butanoate
CID 160512519
cyclopentyl (2S)-2-cyclohexyl-4-[4-[[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]methyl]cyclohexyl]butanoate
CID 158123320
cyclopentyl 2-cyclohexyl-2-[[3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 126698968
cyclopentyl (2S)-2-cyclohexyl-2-[[3-[3-[1-(2-methylpropoxy)ethoxyamino]-3-oxoprop-1-enyl]phenyl]methylamino]acetate
CID 91577214
cyclohexyl 2-methyl-3-(3-methylphenyl)propanoate
CID 139473616
cyclopentyl (2S)-2-[[1-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methyl]piperidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]propanoate
CID 159037535
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
(2S)-2-cyclohexyl-2-[[4-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]methylamino]acetic acid
CID 149301343
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
cyclopentyl (2S)-2-[[3-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]sulfonylamino]-2-phenylacetate
CID 91549188

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate?
The IUPAC name of cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate (CID 147653880) is cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate.
What is the SMILES notation for cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate?
The canonical SMILES for cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate is O=C(/C=C/c1cccc(CC[C@H](C(=O)OC2CCCC2)C2CCCCC2)c1)CO.
What is the InChIKey of cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate?
The InChIKey is GKANFGHNVLAWSZ-RQOTYCFOSA-N. The full InChI is InChI=1S/C25H34O4/c26-18-22(27)15-13-19-7-6-8-20(17-19)14-16-24(21-9-2-1-3-10-21)25(28)29-23-11-4-5-12-23/h6-8,13,15,17,21,23-24,26H,1-5,9-12,14,16,18H2/b15-13+/t24-/m0/s1.
What are the key properties of cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate?
cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate has a molecular weight of 398.54 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-2-cyclohexyl-4-[3-[(E)-4-hydroxy-3-oxobut-1-enyl]phenyl]butanoate is sourced from PubChem (CID 147653880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).