(5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one

C41H78O2 — CID 75815418

About (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one

(5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one (PubChem CID 75815418) has the molecular formula C41H78O2 and a molecular weight of 603.07 g/mol. Its IUPAC name is (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one.

Molecular Properties

• Compound Name: (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one
• PubChem CID: 75815418
• Molecular Formula: C41H78O2
• Molecular Weight: 603.07 g/mol
• Exact Mass: 602.60
• IUPAC Name: (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one
• SMILES: COC(C)(C)C(=O)C/C=C(\C)CCC[C@H](C)CC/C=C(\C)CCCCC(C)CCC[C@H](C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C41H78O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h24,31,33-34,36-38H,12-23,25-30,32H2,1-11H3/b35-24+,39-31+/t34?,36?,37-,38+/m0/s1
• InChIKey: UITGVIFBDHZCKO-IILSYSDCSA-N
• XLogP: 13.49
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 28
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.07
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one?

The IUPAC name of (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one (CID 75815418) is (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one.

What is the SMILES notation for (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one?

The canonical SMILES for (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one is COC(C)(C)C(=O)C/C=C(\C)CCC[C@H](C)CC/C=C(\C)CCCCC(C)CCC[C@H](C)CCCC(C)CCCC(C)C.

What is the InChIKey of (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one?

The InChIKey is UITGVIFBDHZCKO-IILSYSDCSA-N. The full InChI is InChI=1S/C41H78O2/c1-33(2)19-14-22-36(5)25-17-28-37(6)26-15-23-34(3)20-12-13-21-35(4)24-16-27-38(7)29-18-30-39(8)31-32-40(42)41(9,10)43-11/h24,31,33-34,36-38H,12-23,25-30,32H2,1-11H3/b35-24+,39-31+/t34?,36?,37-,38+/m0/s1.

What are the key properties of (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one?

(5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one has a molecular weight of 603.07 g/mol, XLogP of 13.49, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (5E,10S,13E,23S)-2-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-5,13-dien-3-one is sourced from PubChem (CID 75815418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).