(9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one

C34H58O7 — CID 153375560

About (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one

(9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one (PubChem CID 153375560) has the molecular formula C34H58O7 and a molecular weight of 578.83 g/mol. Its IUPAC name is (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one.

Molecular Properties

• Compound Name: (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one
• PubChem CID: 153375560
• Molecular Formula: C34H58O7
• Molecular Weight: 578.83 g/mol
• Exact Mass: 578.42
• IUPAC Name: (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one
• SMILES: C=C(C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(CC1CCC(C)C(C)(C)O1)OCCOCCOC
• InChI: InChI=1S/C34H58O7/c1-24(2)31(35)33(38-10)32(36)27(5)22-25(3)14-12-11-13-15-26(4)30(40-21-20-39-19-18-37-9)23-29-17-16-28(6)34(7,8)41-29/h11-15,25,27-31,33,35H,1,16-23H2,2-10H3/b13-11+,14-12+,26-15+
• InChIKey: ZYORZRKGABQZGN-OYGDHZKUSA-N
• XLogP: 6.26
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.83
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one?

The IUPAC name of (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one (CID 153375560) is (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one.

What is the SMILES notation for (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one?

The canonical SMILES for (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one is C=C(C)C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(\C)C(CC1CCC(C)C(C)(C)O1)OCCOCCOC.

What is the InChIKey of (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one?

The InChIKey is ZYORZRKGABQZGN-OYGDHZKUSA-N. The full InChI is InChI=1S/C34H58O7/c1-24(2)31(35)33(38-10)32(36)27(5)22-25(3)14-12-11-13-15-26(4)30(40-21-20-39-19-18-37-9)23-29-17-16-28(6)34(7,8)41-29/h11-15,25,27-31,33,35H,1,16-23H2,2-10H3/b13-11+,14-12+,26-15+.

What are the key properties of (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one?

(9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one has a molecular weight of 578.83 g/mol, XLogP of 6.26, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9E,11E,13E)-3-hydroxy-4-methoxy-15-[2-(2-methoxyethoxy)ethoxy]-2,6,8,14-tetramethyl-16-(5,6,6-trimethyloxan-2-yl)hexadeca-1,9,11,13-tetraen-5-one is sourced from PubChem (CID 153375560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).