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

C19H28O4 — CID 15655713

IUPACtrans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate
SMILESC=C/C=C/[C@@H]1CC(C(=O)OCC)(C(=O)OCC)CC[C@H]1CC=C
InChIInChI=1S/C19H28O4/c1-5-9-11-16-14-19(17(20)22-7-3,18(21)23-8-4)13-12-15(16)10-6-2/h5-6,9,11,15-16H,1-2,7-8,10,12-14H2,3-4H3/b11-9+/t15-,16-/m1/s1
InChIKeyQNGQGXRTESGWMM-BVPRHBRVSA-N
MW320.43 g/mol
LogP3.83
Rot. Bonds8

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

trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate (PubChem CID 15655713) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Nametrans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate
PubChem CID15655713
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Nametrans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate
SMILESC=C/C=C/[C@@H]1CC(C(=O)OCC)(C(=O)OCC)CC[C@H]1CC=C
InChIInChI=1S/C19H28O4/c1-5-9-11-16-14-19(17(20)22-7-3,18(21)23-8-4)13-12-15(16)10-6-2/h5-6,9,11,15-16H,1-2,7-8,10,12-14H2,3-4H3/b11-9+/t15-,16-/m1/s1
InChIKeyQNGQGXRTESGWMM-BVPRHBRVSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.83
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,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate?
The IUPAC name of trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate (CID 15655713) is trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate.
What is the SMILES notation for trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate?
The canonical SMILES for trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate is C=C/C=C/[C@@H]1CC(C(=O)OCC)(C(=O)OCC)CC[C@H]1CC=C.
What is the InChIKey of trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate?
The InChIKey is QNGQGXRTESGWMM-BVPRHBRVSA-N. The full InChI is InChI=1S/C19H28O4/c1-5-9-11-16-14-19(17(20)22-7-3,18(21)23-8-4)13-12-15(16)10-6-2/h5-6,9,11,15-16H,1-2,7-8,10,12-14H2,3-4H3/b11-9+/t15-,16-/m1/s1.
What are the key properties of trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate?
trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate has a molecular weight of 320.43 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-diethyl (3R,4S)-3-[(1E)-buta-1,3-dienyl]-4-prop-2-enylcyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 15655713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).