1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone

C28H36O — CID 101152953

IUPAC1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone
SMILESCC(=O)C1CC2(C)c3c(C)c(C)c(C)c(C)c3C1(C)c1c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C28H36O/c1-13-15(3)19(7)25-23(17(13)5)27(10)12-22(21(9)29)28(25,11)26-20(8)16(4)14(2)18(6)24(26)27/h22H,12H2,1-11H3
InChIKeyNFUBKKVIQOLSPG-UHFFFAOYSA-N
MW388.60 g/mol
LogP6.69
Rot. Bonds1

About 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone

1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone (PubChem CID 101152953) has the molecular formula C28H36O and a molecular weight of 388.60 g/mol. Its IUPAC name is 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone.

Molecular Properties

Compound Name1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone
PubChem CID101152953
Molecular FormulaC28H36O
Molecular Weight388.60 g/mol
Exact Mass388.28
IUPAC Name1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone
SMILESCC(=O)C1CC2(C)c3c(C)c(C)c(C)c(C)c3C1(C)c1c(C)c(C)c(C)c(C)c12
InChIInChI=1S/C28H36O/c1-13-15(3)19(7)25-23(17(13)5)27(10)12-22(21(9)29)28(25,11)26-20(8)16(4)14(2)18(6)24(26)27/h22H,12H2,1-11H3
InChIKeyNFUBKKVIQOLSPG-UHFFFAOYSA-N
XLogP6.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone with MolForge

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Related Compounds

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CID 100937333
1-(1-methyl-2-bicyclo[2.2.1]hept-5-enyl)ethanone
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone?
The IUPAC name of 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone (CID 101152953) is 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone.
What is the SMILES notation for 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone?
The canonical SMILES for 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone is CC(=O)C1CC2(C)c3c(C)c(C)c(C)c(C)c3C1(C)c1c(C)c(C)c(C)c(C)c12.
What is the InChIKey of 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone?
The InChIKey is NFUBKKVIQOLSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O/c1-13-15(3)19(7)25-23(17(13)5)27(10)12-22(21(9)29)28(25,11)26-20(8)16(4)14(2)18(6)24(26)27/h22H,12H2,1-11H3.
What are the key properties of 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone?
1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone has a molecular weight of 388.60 g/mol, XLogP of 6.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,4,5,6,8,10,11,12,13-decamethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)ethanone is sourced from PubChem (CID 101152953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).