trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate

C20H30O4 — CID 15327124

IUPACtrans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
SMILESC=CC[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1/C=C/C=C(C)C
InChIInChI=1S/C20H30O4/c1-6-10-16-13-20(18(21)23-7-2,19(22)24-8-3)14-17(16)12-9-11-15(4)5/h6,9,11-12,16-17H,1,7-8,10,13-14H2,2-5H3/b12-9+/t16-,17-/m1/s1
InChIKeyKGBJEBVMNCQOSR-MIJBNRBISA-N
MW334.46 g/mol
LogP4.22
Rot. Bonds8

About trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate

trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate (PubChem CID 15327124) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
PubChem CID15327124
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Nametrans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
SMILESC=CC[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1/C=C/C=C(C)C
InChIInChI=1S/C20H30O4/c1-6-10-16-13-20(18(21)23-7-2,19(22)24-8-3)14-17(16)12-9-11-15(4)5/h6,9,11-12,16-17H,1,7-8,10,13-14H2,2-5H3/b12-9+/t16-,17-/m1/s1
InChIKeyKGBJEBVMNCQOSR-MIJBNRBISA-N
XLogP4.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.22
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,3aR,7R,7aS)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 10539422
ethyl (1S,4S,5S)-8-methylidene-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
CID 127026799
Diethyl 6-fluoro-1,7-dimethylbicyclo[3.2.0]hept-6-ene-3,3-dicarboxylate
CID 101505587
methyl (3S,3aS,7S,7aR)-6-ethenyl-3,7,7a-trimethyl-4-oxo-1,2,3,7-tetrahydroindene-3a-carboxylate
CID 11601355
dimethyl (3aS,7aR)-3-methylidene-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 14120765
Tetrakis(ethoxycarbonyl)norbornene
CID 15309121
Dimethyl 1,7-dimethyl-1,2,4,6-tetrahydroindene-5,5-dicarboxylate
CID 72829017
Diethyl 2-(2-ethenylcyclohex-2-en-1-yl)propanedioate
CID 101490379
dimethyl (3aS,7aR)-3,3-dimethyl-3a,6,7,7a-tetrahydro-2H-indene-1,1-dicarboxylate
CID 134980504
Acutifolane A
CID 42608171
Diethyl 3-methylbicyclo[2.2.1]hept-5-ene-2,2-dicarboxylate
CID 272789
trans-methyl (1S,2R)-1-methyl-2-[(2R)-6-methylhept-5-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 10492005

Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate (CID 15327124) is trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-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/C=C(C)C.
What is the InChIKey of trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The InChIKey is KGBJEBVMNCQOSR-MIJBNRBISA-N. The full InChI is InChI=1S/C20H30O4/c1-6-10-16-13-20(18(21)23-7-2,19(22)24-8-3)14-17(16)12-9-11-15(4)5/h6,9,11-12,16-17H,1,7-8,10,13-14H2,2-5H3/b12-9+/t16-,17-/m1/s1.
What are the key properties of trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
trans-diethyl (3R,4R)-3-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate has a molecular weight of 334.46 g/mol, XLogP of 4.22, 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-[(1E)-4-methylpenta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15327124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).