ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate

C19H24O4 — CID 138616104

IUPACethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate
SMILESCCOC(=O)C[C@]1(C/C=C/c2ccc(C)cc2)CCCOC1=O
InChIInChI=1S/C19H24O4/c1-3-22-17(20)14-19(12-5-13-23-18(19)21)11-4-6-16-9-7-15(2)8-10-16/h4,6-10H,3,5,11-14H2,1-2H3/b6-4+/t19-/m0/s1
InChIKeyXNURPHGYDMTSQZ-OQBYNLHGSA-N
MW316.40 g/mol
LogP3.67
Rot. Bonds6

About ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate

ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate (PubChem CID 138616104) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate
PubChem CID138616104
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Nameethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate
SMILESCCOC(=O)C[C@]1(C/C=C/c2ccc(C)cc2)CCCOC1=O
InChIInChI=1S/C19H24O4/c1-3-22-17(20)14-19(12-5-13-23-18(19)21)11-4-6-16-9-7-15(2)8-10-16/h4,6-10H,3,5,11-14H2,1-2H3/b6-4+/t19-/m0/s1
InChIKeyXNURPHGYDMTSQZ-OQBYNLHGSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate (CID 138616104) is ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate is CCOC(=O)C[C@]1(C/C=C/c2ccc(C)cc2)CCCOC1=O.
What is the InChIKey of ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate?
The InChIKey is XNURPHGYDMTSQZ-OQBYNLHGSA-N. The full InChI is InChI=1S/C19H24O4/c1-3-22-17(20)14-19(12-5-13-23-18(19)21)11-4-6-16-9-7-15(2)8-10-16/h4,6-10H,3,5,11-14H2,1-2H3/b6-4+/t19-/m0/s1.
What are the key properties of ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate?
ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate has a molecular weight of 316.40 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[(E)-3-(4-methylphenyl)prop-2-enyl]-2-oxooxan-3-yl]acetate is sourced from PubChem (CID 138616104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).