2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one

C46H70O3 — CID 10327144

About 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one

2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one (PubChem CID 10327144) has the molecular formula C46H70O3 and a molecular weight of 671.06 g/mol. Its IUPAC name is 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one.

Molecular Properties

• Compound Name: 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one
• PubChem CID: 10327144
• Molecular Formula: C46H70O3
• Molecular Weight: 671.06 g/mol
• Exact Mass: 670.53
• IUPAC Name: 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one
• SMILES: C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCc1cc(=O)cc(CCCCCC/C=C/C(O)C#C)o1
• InChI: InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-36-39-45-41-44(48)42-46(49-45)40-37-34-31-30-32-35-38-43(47)4-2/h1-2,5-6,21-22,27-28,35,38,41-43,47H,7-20,23-26,29-34,36-37,39-40H2/b6-5-,22-21-,28-27-,38-35+
• InChIKey: DELOXYOLYWBTNR-PIWYAANRSA-N
• XLogP: 12.72
• TPSA: 50.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.06
LogP ≤ 5	12.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one?

The IUPAC name of 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one (CID 10327144) is 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one.

What is the SMILES notation for 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one?

The canonical SMILES for 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one is C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCc1cc(=O)cc(CCCCCC/C=C/C(O)C#C)o1.

What is the InChIKey of 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one?

The InChIKey is DELOXYOLYWBTNR-PIWYAANRSA-N. The full InChI is InChI=1S/C46H70O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-33-36-39-45-41-44(48)42-46(49-45)40-37-34-31-30-32-35-38-43(47)4-2/h1-2,5-6,21-22,27-28,35,38,41-43,47H,7-20,23-26,29-34,36-37,39-40H2/b6-5-,22-21-,28-27-,38-35+.

What are the key properties of 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one?

2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one has a molecular weight of 671.06 g/mol, XLogP of 12.72, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-9-hydroxyundec-7-en-10-ynyl]-6-[(5Z,11Z,27Z)-triaconta-5,11,27-trien-29-ynyl]pyran-4-one is sourced from PubChem (CID 10327144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).