4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

C45H64O2 — CID 163116261

About 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (PubChem CID 163116261) has the molecular formula C45H64O2 and a molecular weight of 637.01 g/mol. Its IUPAC name is 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

Molecular Properties

• Compound Name: 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• PubChem CID: 163116261
• Molecular Formula: C45H64O2
• Molecular Weight: 637.01 g/mol
• Exact Mass: 636.49
• IUPAC Name: 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol
• SMILES: CC(C)=CCC(C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C(C)(C)O
• InChI: InChI=1S/C45H64O2/c1-34(2)26-29-41(45(11,12)47)30-27-38(6)24-17-23-37(5)22-15-20-35(3)18-13-14-19-36(4)21-16-25-39(7)28-31-43-40(8)32-42(46)33-44(43,9)10/h13-28,30-31,41-42,46-47H,29,32-33H2,1-12H3
• InChIKey: ZNJFCHTZWZJRIK-UHFFFAOYSA-N
• XLogP: 12.30
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.01
LogP ≤ 5	12.30
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 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The IUPAC name of 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol (CID 163116261) is 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol.

What is the SMILES notation for 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The canonical SMILES for 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is CC(C)=CCC(C=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)C(C)(C)O.

What is the InChIKey of 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

The InChIKey is ZNJFCHTZWZJRIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H64O2/c1-34(2)26-29-41(45(11,12)47)30-27-38(6)24-17-23-37(5)22-15-20-35(3)18-13-14-19-36(4)21-16-25-39(7)28-31-43-40(8)32-42(46)33-44(43,9)10/h13-28,30-31,41-42,46-47H,29,32-33H2,1-12H3.

What are the key properties of 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol?

4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol has a molecular weight of 637.01 g/mol, XLogP of 12.30, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[23-(2-hydroxypropan-2-yl)-3,7,12,16,20,26-hexamethylheptacosa-1,3,5,7,9,11,13,15,17,19,21,25-dodecaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 163116261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).