[(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate

C13H18O4 — CID 101049560

IUPAC[(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate
SMILESC=C[C@H](COC(C)=O)OC1=C(C)CCCC1=O
InChIInChI=1S/C13H18O4/c1-4-11(8-16-10(3)14)17-13-9(2)6-5-7-12(13)15/h4,11H,1,5-8H2,2-3H3/t11-/m1/s1
InChIKeyCYJPPSABDHRDRO-LLVKDONJSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds5

About [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate

[(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate (PubChem CID 101049560) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate.

Molecular Properties

Compound Name[(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate
PubChem CID101049560
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name[(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate
SMILESC=C[C@H](COC(C)=O)OC1=C(C)CCCC1=O
InChIInChI=1S/C13H18O4/c1-4-11(8-16-10(3)14)17-13-9(2)6-5-7-12(13)15/h4,11H,1,5-8H2,2-3H3/t11-/m1/s1
InChIKeyCYJPPSABDHRDRO-LLVKDONJSA-N
XLogP2.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hexadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089169
Octadecanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089170
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Docos-13-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089174
Icosanoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089182
Octadecanoic acid 5-isobutyryloxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089185
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
Octadec-9-enoic acid 5-octadec-10-enoyloxy-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266363
[(2S)-5-oxo-2H-pyran-2-yl]methyl octanoate
CID 145961807
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl (Z)-octadec-9-enoate
CID 44376218
[(2R,6R)-2-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-6-yl]methyl butanoate
CID 44376483

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate?
The IUPAC name of [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate (CID 101049560) is [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate.
What is the SMILES notation for [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate?
The canonical SMILES for [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate is C=C[C@H](COC(C)=O)OC1=C(C)CCCC1=O.
What is the InChIKey of [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate?
The InChIKey is CYJPPSABDHRDRO-LLVKDONJSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-11(8-16-10(3)14)17-13-9(2)6-5-7-12(13)15/h4,11H,1,5-8H2,2-3H3/t11-/m1/s1.
What are the key properties of [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate?
[(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate has a molecular weight of 238.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2-methyl-6-oxocyclohexen-1-yl)oxybut-3-enyl] acetate is sourced from PubChem (CID 101049560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).