5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one

C23H36O — CID 155751135

IUPAC5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one
SMILESCCC1CCC2C1(CC)CCC1C23CCC2(C)CCC(=O)CCC123
InChIInChI=1S/C23H36O/c1-4-16-6-7-18-21(16,5-2)12-10-19-22(18)15-14-20(3)11-8-17(24)9-13-23(19,20)22/h16,18-19H,4-15H2,1-3H3
InChIKeyQHECQHLAMIMAJJ-UHFFFAOYSA-N
MW328.54 g/mol
LogP6.16
Rot. Bonds2

About 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one

5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one (PubChem CID 155751135) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one.

Molecular Properties

Compound Name5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one
PubChem CID155751135
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one
SMILESCCC1CCC2C1(CC)CCC1C23CCC2(C)CCC(=O)CCC123
InChIInChI=1S/C23H36O/c1-4-16-6-7-18-21(16,5-2)12-10-19-22(18)15-14-20(3)11-8-17(24)9-13-23(19,20)22/h16,18-19H,4-15H2,1-3H3
InChIKeyQHECQHLAMIMAJJ-UHFFFAOYSA-N
XLogP6.16
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one with MolForge

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Related Compounds

6-ethyl-5-methylpentacyclo[8.7.0.01,13.02,10.05,9]heptadec-13-ene
CID 144673630
4,4,7,7-tetramethylcyclononan-1-one
CID 21241719
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
3-ethyl-2,2-dimethylcyclopentan-1-one
CID 89158762
4-tert-butyl-4-ethylcyclohexan-1-one
CID 89045760
cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
CID 142378260
17-ethyl-5,8,10,13-tetramethyl-2,3,4,6,7,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene
CID 142478882
(6S,9S)-17-butyl-6-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 145178001
6-ethylcyclodecan-1-one
CID 18176981
4,4-dimethylcyclononan-1-one
CID 123139927
(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
CID 22296153

Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one?
The IUPAC name of 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one (CID 155751135) is 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one.
What is the SMILES notation for 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one?
The canonical SMILES for 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one is CCC1CCC2C1(CC)CCC1C23CCC2(C)CCC(=O)CCC123.
What is the InChIKey of 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one?
The InChIKey is QHECQHLAMIMAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O/c1-4-16-6-7-18-21(16,5-2)12-10-19-22(18)15-14-20(3)11-8-17(24)9-13-23(19,20)22/h16,18-19H,4-15H2,1-3H3.
What are the key properties of 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one?
5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one has a molecular weight of 328.54 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-13-methylpentacyclo[8.8.0.01,13.02,10.05,9]octadecan-16-one is sourced from PubChem (CID 155751135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).