(3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione

C26H35NO3 — CID 156846239

About (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione

(3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione (PubChem CID 156846239) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione.

Molecular Properties

• Compound Name: (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione
• PubChem CID: 156846239
• Molecular Formula: C26H35NO3
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.26
• IUPAC Name: (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione
• SMILES: C=C/C=C(\C=C/C)C(=O)/C(C)=C/C(=C)C(=C)/C=C(\C)C(=O)/C(CCCCCC)=N/O
• InChI: InChI=1S/C26H35NO3/c1-8-11-12-13-16-24(27-30)26(29)22(7)18-20(5)19(4)17-21(6)25(28)23(14-9-2)15-10-3/h9-10,14-15,17-18,30H,2,4-5,8,11-13,16H2,1,3,6-7H3/b15-10-,21-17+,22-18+,23-14+,27-24+
• InChIKey: RSZHXULSMDHKRV-OCNHGCRMSA-N
• XLogP: 6.62
• TPSA: 66.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione?

The IUPAC name of (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione (CID 156846239) is (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione.

What is the SMILES notation for (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione?

The canonical SMILES for (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione is C=C/C=C(\C=C/C)C(=O)/C(C)=C/C(=C)C(=C)/C=C(\C)C(=O)/C(CCCCCC)=N/O.

What is the InChIKey of (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione?

The InChIKey is RSZHXULSMDHKRV-OCNHGCRMSA-N. The full InChI is InChI=1S/C26H35NO3/c1-8-11-12-13-16-24(27-30)26(29)22(7)18-20(5)19(4)17-21(6)25(28)23(14-9-2)15-10-3/h9-10,14-15,17-18,30H,2,4-5,8,11-13,16H2,1,3,6-7H3/b15-10-,21-17+,22-18+,23-14+,27-24+.

What are the key properties of (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione?

(3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione has a molecular weight of 409.57 g/mol, XLogP of 6.62, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,6E,10E,13E)-13-hydroxyimino-6,11-dimethyl-8,9-dimethylidene-4-[(Z)-prop-1-enyl]nonadeca-1,3,6,10-tetraene-5,12-dione is sourced from PubChem (CID 156846239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).