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

C18H26O4 — CID 15327119

IUPACtrans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
SMILESC=C/C=C/[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1CC=C
InChIInChI=1S/C18H26O4/c1-5-9-11-15-13-18(16(19)21-7-3,17(20)22-8-4)12-14(15)10-6-2/h5-6,9,11,14-15H,1-2,7-8,10,12-13H2,3-4H3/b11-9+/t14-,15-/m1/s1
InChIKeyQNWRSGIMLPXUJN-IANUHJRKSA-N
MW306.40 g/mol
LogP3.44
Rot. Bonds8

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

trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate (PubChem CID 15327119) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
PubChem CID15327119
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nametrans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate
SMILESC=C/C=C/[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1CC=C
InChIInChI=1S/C18H26O4/c1-5-9-11-15-13-18(16(19)21-7-3,17(20)22-8-4)12-14(15)10-6-2/h5-6,9,11,14-15H,1-2,7-8,10,12-13H2,3-4H3/b11-9+/t14-,15-/m1/s1
InChIKeyQNWRSGIMLPXUJN-IANUHJRKSA-N
XLogP3.44
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate (CID 15327119) is trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate is C=C/C=C/[C@@H]1CC(C(=O)OCC)(C(=O)OCC)C[C@H]1CC=C.
What is the InChIKey of trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
The InChIKey is QNWRSGIMLPXUJN-IANUHJRKSA-N. The full InChI is InChI=1S/C18H26O4/c1-5-9-11-15-13-18(16(19)21-7-3,17(20)22-8-4)12-14(15)10-6-2/h5-6,9,11,14-15H,1-2,7-8,10,12-13H2,3-4H3/b11-9+/t14-,15-/m1/s1.
What are the key properties of trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate?
trans-diethyl (3R,4R)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.44, 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)-buta-1,3-dienyl]-4-prop-2-enylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15327119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).