3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one

C20H36O2 — CID 118721520

IUPAC3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
SMILESCC1=CC(=O)OC1CC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C20H36O2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(21)22-19/h14-17,19H,6-13H2,1-5H3/t16-,17-,19?/m1/s1
InChIKeyJSFGMLXYFVQJCV-QNZPCDNOSA-N
MW308.51 g/mol
LogP5.91
Rot. Bonds11

About 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one

3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one (PubChem CID 118721520) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
PubChem CID118721520
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
SMILESCC1=CC(=O)OC1CC[C@H](C)CCC[C@H](C)CCCC(C)C
InChIInChI=1S/C20H36O2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(21)22-19/h14-17,19H,6-13H2,1-5H3/t16-,17-,19?/m1/s1
InChIKeyJSFGMLXYFVQJCV-QNZPCDNOSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one?
The IUPAC name of 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one (CID 118721520) is 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one.
What is the SMILES notation for 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one?
The canonical SMILES for 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one is CC1=CC(=O)OC1CC[C@H](C)CCC[C@H](C)CCCC(C)C.
What is the InChIKey of 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one?
The InChIKey is JSFGMLXYFVQJCV-QNZPCDNOSA-N. The full InChI is InChI=1S/C20H36O2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(21)22-19/h14-17,19H,6-13H2,1-5H3/t16-,17-,19?/m1/s1.
What are the key properties of 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one?
3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one has a molecular weight of 308.51 g/mol, XLogP of 5.91, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one is sourced from PubChem (CID 118721520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).