3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one

C20H36O2 — CID 162904902

IUPAC3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one
SMILESCC(C)CCC[C@H](C)CCC[C@H](C)CCCC1=CC(=O)OC1
InChIInChI=1S/C20H36O2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-13-19-14-20(21)22-15-19/h14,16-18H,5-13,15H2,1-4H3/t17-,18-/m0/s1
InChIKeySVUGIBKPEMYUNZ-ROUUACIJSA-N
MW308.51 g/mol
LogP5.91
Rot. Bonds12

About 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one

3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one (PubChem CID 162904902) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one.

Molecular Properties

Compound Name3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one
PubChem CID162904902
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Name3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one
SMILESCC(C)CCC[C@H](C)CCC[C@H](C)CCCC1=CC(=O)OC1
InChIInChI=1S/C20H36O2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-13-19-14-20(21)22-15-19/h14,16-18H,5-13,15H2,1-4H3/t17-,18-/m0/s1
InChIKeySVUGIBKPEMYUNZ-ROUUACIJSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
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-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one?
The IUPAC name of 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one (CID 162904902) is 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one.
What is the SMILES notation for 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one?
The canonical SMILES for 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one is CC(C)CCC[C@H](C)CCC[C@H](C)CCCC1=CC(=O)OC1.
What is the InChIKey of 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one?
The InChIKey is SVUGIBKPEMYUNZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H36O2/c1-16(2)8-5-9-17(3)10-6-11-18(4)12-7-13-19-14-20(21)22-15-19/h14,16-18H,5-13,15H2,1-4H3/t17-,18-/m0/s1.
What are the key properties of 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one?
3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one has a molecular weight of 308.51 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,8S)-4,8,12-trimethyltridecyl]-2H-furan-5-one is sourced from PubChem (CID 162904902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).