2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one

C38H48O2 — CID 10414836

About 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one (PubChem CID 10414836) has the molecular formula C38H48O2 and a molecular weight of 536.80 g/mol. Its IUPAC name is 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one.

Molecular Properties

• Compound Name: 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one
• PubChem CID: 10414836
• Molecular Formula: C38H48O2
• Molecular Weight: 536.80 g/mol
• Exact Mass: 536.37
• IUPAC Name: 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one
• SMILES: CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CC2(C)C)C(C)(C)CC1=O
• InChI: InChI=1S/C38H48O2/c1-27(17-13-19-29(3)21-23-33-31(5)35(39)25-37(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)36(40)26-38(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
• InChIKey: AONFJQGVPLTEKJ-QISQUURKSA-N
• XLogP: 10.18
• TPSA: 34.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.80
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one?

The IUPAC name of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one (CID 10414836) is 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one.

What is the SMILES notation for 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one?

The canonical SMILES for 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)CC2(C)C)C(C)(C)CC1=O.

What is the InChIKey of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one?

The InChIKey is AONFJQGVPLTEKJ-QISQUURKSA-N. The full InChI is InChI=1S/C38H48O2/c1-27(17-13-19-29(3)21-23-33-31(5)35(39)25-37(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)36(40)26-38(34,9)10/h11-24H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+.

What are the key properties of 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one?

2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one has a molecular weight of 536.80 g/mol, XLogP of 10.18, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,5,5-trimethyl-3-oxocyclopenten-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclopent-2-en-1-one is sourced from PubChem (CID 10414836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).