trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate

C24H32O4 — CID 177396679

IUPACtrans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1/C(=C\C(C)C)c1ccccc1
InChIInChI=1S/C24H32O4/c1-6-18-15-24(22(25)27-7-2,23(26)28-8-3)16-21(18)20(14-17(4)5)19-12-10-9-11-13-19/h6,9-14,17-18,21H,1,7-8,15-16H2,2-5H3/b20-14-/t18-,21+/m1/s1
InChIKeyPFOKJHAVURJHAG-MKNFGOCHSA-N
MW384.52 g/mol
LogP5.05
Rot. Bonds8

About trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate

trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate (PubChem CID 177396679) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate
PubChem CID177396679
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Nametrans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate
SMILESC=C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1/C(=C\C(C)C)c1ccccc1
InChIInChI=1S/C24H32O4/c1-6-18-15-24(22(25)27-7-2,23(26)28-8-3)16-21(18)20(14-17(4)5)19-12-10-9-11-13-19/h6,9-14,17-18,21H,1,7-8,15-16H2,2-5H3/b20-14-/t18-,21+/m1/s1
InChIKeyPFOKJHAVURJHAG-MKNFGOCHSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

trans-ethyl (3S,5S)-1-acetyl-3,5-dibenzoyl-4-phenylcyclohexane-1-carboxylate
CID 40929952
diethyl (3S)-3-ethenyl-4-formylcyclopentane-1,1-dicarboxylate
CID 154715867
diethyl 3-benzoyl-3-methyl-4-methylidenecyclopentane-1,1-dicarboxylate
CID 102133731
cis-diethyl (3R,4R)-4-ethenyl-3-hydroxy-3-phenylcyclopentane-1,1-dicarboxylate
CID 177406220
diethyl (3E)-3-benzylidene-4-methylcyclopentane-1,1-dicarboxylate
CID 134941037
diethyl (1R)-1-ethenyl-1,2,4,9-tetrahydrocarbazole-3,3-dicarboxylate
CID 102314186
diethyl (4R)-4-ethenyl-2-phenyl-1,4,5,7-tetrahydroindole-6,6-dicarboxylate
CID 122379673
diethyl 2-[(Z)-1-phenylprop-1-enyl]cyclobutane-1,1-dicarboxylate
CID 101202223
diethyl (3aR,4R,6aS)-6-methylidene-4-phenyl-1,3,3a,4,5,6a-hexahydropentalene-2,2-dicarboxylate
CID 101390363
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416
diethyl 5-benzylidene-1,3-dihydropentalene-2,2-dicarboxylate
CID 10871472
diethyl 5,6-bis(hydroxymethyl)-4,7-diphenyl-1,3-dihydroindene-2,2-dicarboxylate
CID 59398687

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate (CID 177396679) is trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate is C=C[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@@H]1/C(=C\C(C)C)c1ccccc1.
What is the InChIKey of trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate?
The InChIKey is PFOKJHAVURJHAG-MKNFGOCHSA-N. The full InChI is InChI=1S/C24H32O4/c1-6-18-15-24(22(25)27-7-2,23(26)28-8-3)16-21(18)20(14-17(4)5)19-12-10-9-11-13-19/h6,9-14,17-18,21H,1,7-8,15-16H2,2-5H3/b20-14-/t18-,21+/m1/s1.
What are the key properties of trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate?
trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate has a molecular weight of 384.52 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (3S,4S)-3-ethenyl-4-[(E)-3-methyl-1-phenylbut-1-enyl]cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 177396679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).