methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate

C13H20O3 — CID 134892723

IUPACmethyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate
SMILESCO/C=C/[C@H](C)[C@H]1CC=C(C(=O)OC)CC1
InChIInChI=1S/C13H20O3/c1-10(8-9-15-2)11-4-6-12(7-5-11)13(14)16-3/h6,8-11H,4-5,7H2,1-3H3/b9-8+/t10-,11-/m0/s1
InChIKeyYJILJTQNBMEOKE-WRSFFWLLSA-N
MW224.30 g/mol
LogP2.68
Rot. Bonds4

About methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate

methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate (PubChem CID 134892723) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate
PubChem CID134892723
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate
SMILESCO/C=C/[C@H](C)[C@H]1CC=C(C(=O)OC)CC1
InChIInChI=1S/C13H20O3/c1-10(8-9-15-2)11-4-6-12(7-5-11)13(14)16-3/h6,8-11H,4-5,7H2,1-3H3/b9-8+/t10-,11-/m0/s1
InChIKeyYJILJTQNBMEOKE-WRSFFWLLSA-N
XLogP2.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate (CID 134892723) is methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate is CO/C=C/[C@H](C)[C@H]1CC=C(C(=O)OC)CC1.
What is the InChIKey of methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate?
The InChIKey is YJILJTQNBMEOKE-WRSFFWLLSA-N. The full InChI is InChI=1S/C13H20O3/c1-10(8-9-15-2)11-4-6-12(7-5-11)13(14)16-3/h6,8-11H,4-5,7H2,1-3H3/b9-8+/t10-,11-/m0/s1.
What are the key properties of methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate?
methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate has a molecular weight of 224.30 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(E,2R)-4-methoxybut-3-en-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 134892723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).