2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol

C50H72O2 — CID 162942955

About 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol

2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol (PubChem CID 162942955) has the molecular formula C50H72O2 and a molecular weight of 705.12 g/mol. Its IUPAC name is 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol
• PubChem CID: 162942955
• Molecular Formula: C50H72O2
• Molecular Weight: 705.12 g/mol
• Exact Mass: 704.55
• IUPAC Name: 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol
• SMILES: CC(C)=CCC1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCC(CC=C(CO)CO)C2(C)C)C1(C)C
• InChI: InChI=1S/C50H72O2/c1-37(2)23-29-45-30-26-42(7)47(49(45,9)10)33-24-40(5)21-15-19-38(3)17-13-14-18-39(4)20-16-22-41(6)25-34-48-43(8)27-31-46(50(48,11)12)32-28-44(35-51)36-52/h13-25,28,33-34,45-46,51-52H,26-27,29-32,35-36H2,1-12H3
• InChIKey: SRLTWXXKEIVCFJ-UHFFFAOYSA-N
• XLogP: 13.72
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.12
LogP ≤ 5	13.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol?

The IUPAC name of 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol (CID 162942955) is 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol.

What is the SMILES notation for 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol?

The canonical SMILES for 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol is CC(C)=CCC1CCC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CCC(CC=C(CO)CO)C2(C)C)C1(C)C.

What is the InChIKey of 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol?

The InChIKey is SRLTWXXKEIVCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72O2/c1-37(2)23-29-45-30-26-42(7)47(49(45,9)10)33-24-40(5)21-15-19-38(3)17-13-14-18-39(4)20-16-22-41(6)25-34-48-43(8)27-31-46(50(48,11)12)32-28-44(35-51)36-52/h13-25,28,33-34,45-46,51-52H,26-27,29-32,35-36H2,1-12H3.

What are the key properties of 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol?

2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol has a molecular weight of 705.12 g/mol, XLogP of 13.72, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2,2,4-trimethyl-3-[3,7,12,16-tetramethyl-18-[2,6,6-trimethyl-5-(3-methylbut-2-enyl)cyclohexen-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-3-en-1-yl]ethylidene]propane-1,3-diol is sourced from PubChem (CID 162942955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).