6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

C44H62N2O4 — CID 153399580

About 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one

6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (PubChem CID 153399580) has the molecular formula C44H62N2O4 and a molecular weight of 682.99 g/mol. Its IUPAC name is 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• PubChem CID: 153399580
• Molecular Formula: C44H62N2O4
• Molecular Weight: 682.99 g/mol
• Exact Mass: 682.47
• IUPAC Name: 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
• SMILES: CC(C=CC=C(C)C=CC1=C(C)C(=O)C(NCCO)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(NCCO)CC1(C)C
• InChI: InChI=1S/C44H62N2O4/c1-31(17-13-19-33(3)21-23-37-35(5)41(49)39(45-25-27-47)29-43(37,7)8)15-11-12-16-32(2)18-14-20-34(4)22-24-38-36(6)42(50)40(46-26-28-48)30-44(38,9)10/h11-24,39-40,45-48H,25-30H2,1-10H3
• InChIKey: UCWLPKSMLMAVBP-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 98.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.99
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The IUPAC name of 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one (CID 153399580) is 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The canonical SMILES for 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is CC(C=CC=C(C)C=CC1=C(C)C(=O)C(NCCO)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(NCCO)CC1(C)C.

What is the InChIKey of 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

The InChIKey is UCWLPKSMLMAVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N2O4/c1-31(17-13-19-33(3)21-23-37-35(5)41(49)39(45-25-27-47)29-43(37,7)8)15-11-12-16-32(2)18-14-20-34(4)22-24-38-36(6)42(50)40(46-26-28-48)30-44(38,9)10/h11-24,39-40,45-48H,25-30H2,1-10H3.

What are the key properties of 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one?

6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one has a molecular weight of 682.99 g/mol, XLogP of 8.08, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxyethylamino)-3-[18-[4-(2-hydroxyethylamino)-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 153399580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).