(3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate

C19H24O4 — CID 70240690

IUPAC(3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
SMILESCCC(=O)OC1CC=C2C=C3OC(=O)C(CC)=C3CC2(C)C1C
InChIInChI=1S/C19H24O4/c1-5-13-14-10-19(4)11(3)15(22-17(20)6-2)8-7-12(19)9-16(14)23-18(13)21/h7,9,11,15H,5-6,8,10H2,1-4H3
InChIKeyRBZCRSDYEFQRCZ-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.83
Rot. Bonds3

About (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate

(3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate (PubChem CID 70240690) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate.

Molecular Properties

Compound Name(3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
PubChem CID70240690
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate
SMILESCCC(=O)OC1CC=C2C=C3OC(=O)C(CC)=C3CC2(C)C1C
InChIInChI=1S/C19H24O4/c1-5-13-14-10-19(4)11(3)15(22-17(20)6-2)8-7-12(19)9-16(14)23-18(13)21/h7,9,11,15H,5-6,8,10H2,1-4H3
InChIKeyRBZCRSDYEFQRCZ-UHFFFAOYSA-N
XLogP3.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate?
The IUPAC name of (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate (CID 70240690) is (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate.
What is the SMILES notation for (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate?
The canonical SMILES for (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate is CCC(=O)OC1CC=C2C=C3OC(=O)C(CC)=C3CC2(C)C1C.
What is the InChIKey of (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate?
The InChIKey is RBZCRSDYEFQRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-5-13-14-10-19(4)11(3)15(22-17(20)6-2)8-7-12(19)9-16(14)23-18(13)21/h7,9,11,15H,5-6,8,10H2,1-4H3.
What are the key properties of (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate?
(3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate has a molecular weight of 316.40 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-4a,5-dimethyl-2-oxo-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-6-yl) propanoate is sourced from PubChem (CID 70240690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).