(2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

C29H46N2O2 — CID 118964245

About (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide

(2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (PubChem CID 118964245) has the molecular formula C29H46N2O2 and a molecular weight of 454.70 g/mol. Its IUPAC name is (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

Molecular Properties

• Compound Name: (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• PubChem CID: 118964245
• Molecular Formula: C29H46N2O2
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.36
• IUPAC Name: (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• SMILES: CCNC(=O)[C@H](C)CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C29H46N2O2/c1-8-30-28(33)25(5)15-9-10-20-31-27(32)21-23(3)14-11-13-22(2)17-18-26-24(4)16-12-19-29(26,6)7/h11,13-14,17-18,21,25H,8-10,12,15-16,19-20H2,1-7H3,(H,30,33)(H,31,32)/b14-11+,18-17+,22-13+,23-21+/t25-/m1/s1
• InChIKey: KARHJPWQTJTINX-BDVHIFOYSA-N
• XLogP: 6.58
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The IUPAC name of (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide (CID 118964245) is (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide.

What is the SMILES notation for (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The canonical SMILES for (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is CCNC(=O)[C@H](C)CCCCNC(=O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.

What is the InChIKey of (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

The InChIKey is KARHJPWQTJTINX-BDVHIFOYSA-N. The full InChI is InChI=1S/C29H46N2O2/c1-8-30-28(33)25(5)15-9-10-20-31-27(32)21-23(3)14-11-13-22(2)17-18-26-24(4)16-12-19-29(26,6)7/h11,13-14,17-18,21,25H,8-10,12,15-16,19-20H2,1-7H3,(H,30,33)(H,31,32)/b14-11+,18-17+,22-13+,23-21+/t25-/m1/s1.

What are the key properties of (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide?

(2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide has a molecular weight of 454.70 g/mol, XLogP of 6.58, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E)-N-[(5R)-6-(ethylamino)-5-methyl-6-oxohexyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide is sourced from PubChem (CID 118964245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).