4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one

C23H28O — CID 70937321

IUPAC4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one
SMILESCCC(CC)CC(=O)Cc1ccc2c(c1)Cc1ccccc1CC2
InChIInChI=1S/C23H28O/c1-3-17(4-2)14-23(24)15-18-9-10-20-12-11-19-7-5-6-8-21(19)16-22(20)13-18/h5-10,13,17H,3-4,11-12,14-16H2,1-2H3
InChIKeyDKFCCYREOSFTNC-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.31
Rot. Bonds6

About 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one

4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one (PubChem CID 70937321) has the molecular formula C23H28O and a molecular weight of 320.48 g/mol. Its IUPAC name is 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one.

Molecular Properties

Compound Name4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one
PubChem CID70937321
Molecular FormulaC23H28O
Molecular Weight320.48 g/mol
Exact Mass320.21
IUPAC Name4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one
SMILESCCC(CC)CC(=O)Cc1ccc2c(c1)Cc1ccccc1CC2
InChIInChI=1S/C23H28O/c1-3-17(4-2)14-23(24)15-18-9-10-20-12-11-19-7-5-6-8-21(19)16-22(20)13-18/h5-10,13,17H,3-4,11-12,14-16H2,1-2H3
InChIKeyDKFCCYREOSFTNC-UHFFFAOYSA-N
XLogP5.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one?
The IUPAC name of 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one (CID 70937321) is 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one.
What is the SMILES notation for 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one?
The canonical SMILES for 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one is CCC(CC)CC(=O)Cc1ccc2c(c1)Cc1ccccc1CC2.
What is the InChIKey of 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one?
The InChIKey is DKFCCYREOSFTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O/c1-3-17(4-2)14-23(24)15-18-9-10-20-12-11-19-7-5-6-8-21(19)16-22(20)13-18/h5-10,13,17H,3-4,11-12,14-16H2,1-2H3.
What are the key properties of 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one?
4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one has a molecular weight of 320.48 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)hexan-2-one is sourced from PubChem (CID 70937321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).