8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene

About 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene

8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene (PubChem CID 142926073) has the molecular formula C31H46N2O2 and a molecular weight of 478.72 g/mol. Its IUPAC name is 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene.

Molecular Properties

Compound Name	8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene
PubChem CID	142926073
Molecular Formula	C31H46N2O2
Molecular Weight	478.72 g/mol
Exact Mass	478.36
IUPAC Name	8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene
SMILES	C=C.CC1OC(CCN)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C#N)CCC4C3(C)CCC12
InChI	InChI=1S/C29H42N2O2.C2H4/c1-18-20-6-9-27(4)21-7-10-29(17-31)12-11-26(2,3)16-22(29)25(21)23(32)14-24(27)28(20,5)15-19(33-18)8-13-30;1-2/h14-15,18,20-22,25H,6-13,16,30H2,1-5H3;1-2H2
InChIKey	DKTYZUAJAWXKSK-UHFFFAOYSA-N
XLogP	6.73
TPSA	76.11 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	2
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.72
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene?

The IUPAC name of 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene (CID 142926073) is 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene.

What is the SMILES notation for 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene?

The canonical SMILES for 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene is C=C.CC1OC(CCN)=CC2(C)C3=CC(=O)C4C5CC(C)(C)CCC5(C#N)CCC4C3(C)CCC12.

What is the InChIKey of 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene?

The InChIKey is DKTYZUAJAWXKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O2.C2H4/c1-18-20-6-9-27(4)21-7-10-29(17-31)12-11-26(2,3)16-22(29)25(21)23(32)14-24(27)28(20,5)15-19(33-18)8-13-30;1-2/h14-15,18,20-22,25H,6-13,16,30H2,1-5H3;1-2H2.

What are the key properties of 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene?

8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene has a molecular weight of 478.72 g/mol, XLogP of 6.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(2-aminoethyl)-2,6,10,17,17-pentamethyl-13-oxo-7-oxapentacyclo[12.8.0.02,11.05,10.015,20]docosa-8,11-diene-20-carbonitrile;ethene is sourced from PubChem (CID 142926073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).