trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate

C22H32O4 — CID 15327122

IUPACtrans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
SMILESC=CC[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1/C=C/C1=CCCCC1
InChIInChI=1S/C22H32O4/c1-4-10-18-15-22(20(23)25-5-2,21(24)26-6-3)16-19(18)14-13-17-11-8-7-9-12-17/h4,11,13-14,18-19H,1,5-10,12,15-16H2,2-3H3/b14-13+/t18-,19-/m1/s1
InChIKeyQQTKQTNWMUDINV-WKWPXIAWSA-N
MW360.49 g/mol
LogP4.76
Rot. Bonds8

About trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate

trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate (PubChem CID 15327122) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
PubChem CID15327122
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Nametrans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
SMILESC=CC[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1/C=C/C1=CCCCC1
InChIInChI=1S/C22H32O4/c1-4-10-18-15-22(20(23)25-5-2,21(24)26-6-3)16-19(18)14-13-17-11-8-7-9-12-17/h4,11,13-14,18-19H,1,5-10,12,15-16H2,2-3H3/b14-13+/t18-,19-/m1/s1
InChIKeyQQTKQTNWMUDINV-WKWPXIAWSA-N
XLogP4.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate (CID 15327122) is trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate is C=CC[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1/C=C/C1=CCCCC1.
What is the InChIKey of trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The InChIKey is QQTKQTNWMUDINV-WKWPXIAWSA-N. The full InChI is InChI=1S/C22H32O4/c1-4-10-18-15-22(20(23)25-5-2,21(24)26-6-3)16-19(18)14-13-17-11-8-7-9-12-17/h4,11,13-14,18-19H,1,5-10,12,15-16H2,2-3H3/b14-13+/t18-,19-/m1/s1.
What are the key properties of trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate has a molecular weight of 360.49 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (3R,4R)-3-[(E)-2-(cyclohexen-1-yl)ethenyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15327122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).