4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one

C40H52O4 — CID 172848870

About 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one

4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one (PubChem CID 172848870) has the molecular formula C40H52O4 and a molecular weight of 596.85 g/mol. Its IUPAC name is 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
• PubChem CID: 172848870
• Molecular Formula: C40H52O4
• Molecular Weight: 596.85 g/mol
• Exact Mass: 596.39
• IUPAC Name: 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES: CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C
• InChI: InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,24,34,41,44H,23,25-27H2,1-10H3/b12-11+,17-13?,19-14+,28-15?,29-16+,30-18?,31-20+
• InChIKey: XUKJTNSSWNXSQU-IKYXTRRCSA-N
• XLogP: 8.58
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.85
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one?

The IUPAC name of 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one (CID 172848870) is 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one.

What is the SMILES notation for 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one?

The canonical SMILES for 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one is CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C.

What is the InChIKey of 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one?

The InChIKey is XUKJTNSSWNXSQU-IKYXTRRCSA-N. The full InChI is InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,24,34,41,44H,23,25-27H2,1-10H3/b12-11+,17-13?,19-14+,28-15?,29-16+,30-18?,31-20+.

What are the key properties of 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one?

4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one has a molecular weight of 596.85 g/mol, XLogP of 8.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-4-[(3E,5E,7E,9E)-18-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one is sourced from PubChem (CID 172848870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).