3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one

C20H28O3 — CID 57407877

IUPAC3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one
SMILESCC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C20H28O3/c1-15(2)11-19(21)12-17(4)9-5-7-16(3)8-6-10-18-13-20(22)23-14-18/h8-9,11,13H,5-7,10,12,14H2,1-4H3/b16-8+,17-9+
InChIKeyFBMJKNILYWOPNL-GONBZBRSSA-N
MW316.44 g/mol
LogP4.85
Rot. Bonds9

About 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one

3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one (PubChem CID 57407877) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one
PubChem CID57407877
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one
SMILESCC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1
InChIInChI=1S/C20H28O3/c1-15(2)11-19(21)12-17(4)9-5-7-16(3)8-6-10-18-13-20(22)23-14-18/h8-9,11,13H,5-7,10,12,14H2,1-4H3/b16-8+,17-9+
InChIKeyFBMJKNILYWOPNL-GONBZBRSSA-N
XLogP4.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one?
The IUPAC name of 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one (CID 57407877) is 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one?
The canonical SMILES for 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one is CC(C)=CC(=O)C/C(C)=C/CC/C(C)=C/CCC1=CC(=O)OC1.
What is the InChIKey of 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one?
The InChIKey is FBMJKNILYWOPNL-GONBZBRSSA-N. The full InChI is InChI=1S/C20H28O3/c1-15(2)11-19(21)12-17(4)9-5-7-16(3)8-6-10-18-13-20(22)23-14-18/h8-9,11,13H,5-7,10,12,14H2,1-4H3/b16-8+,17-9+.
What are the key properties of 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one?
3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one has a molecular weight of 316.44 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one is sourced from PubChem (CID 57407877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).