9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene

C73H144O6 — CID 158773446

About 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene

9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene (PubChem CID 158773446) has the molecular formula C73H144O6 and a molecular weight of 1117.95 g/mol. Its IUPAC name is 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene.

Molecular Properties

• Compound Name: 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene
• PubChem CID: 158773446
• Molecular Formula: C73H144O6
• Molecular Weight: 1117.95 g/mol
• Exact Mass: 1117.10
• IUPAC Name: 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(C)(C)C.CCCCCCCCCC(=O)OCCCCCCCCC(C)(C)C.CCCCCCCCOC(CCC(=O)OCCCCCC(C)(C)C)OCCCCCCCC
• InChI: InChI=1S/C29H58O4.C22H44O2.C22H42/c1-6-8-10-12-14-18-25-32-28(33-26-19-15-13-11-9-7-2)22-21-27(30)31-24-20-16-17-23-29(3,4)5;1-5-6-7-8-9-12-15-18-21(23)24-20-17-14-11-10-13-16-19-22(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h28H,6-26H2,1-5H3;5-20H2,1-4H3;9-10,12-13H,5-8,11,14-21H2,1-4H3/b;;10-9-,13-12-
• InChIKey: IQDZHHBEINULMR-OELBNYMASA-N
• XLogP: 24.68
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 54
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.95
LogP ≤ 5	24.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene?

The IUPAC name of 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene (CID 158773446) is 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene.

What is the SMILES notation for 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene?

The canonical SMILES for 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene is CCCCC/C=C\C/C=C\CCCCCCCCC(C)(C)C.CCCCCCCCCC(=O)OCCCCCCCCC(C)(C)C.CCCCCCCCOC(CCC(=O)OCCCCCC(C)(C)C)OCCCCCCCC.

What is the InChIKey of 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene?

The InChIKey is IQDZHHBEINULMR-OELBNYMASA-N. The full InChI is InChI=1S/C29H58O4.C22H44O2.C22H42/c1-6-8-10-12-14-18-25-32-28(33-26-19-15-13-11-9-7-2)22-21-27(30)31-24-20-16-17-23-29(3,4)5;1-5-6-7-8-9-12-15-18-21(23)24-20-17-14-11-10-13-16-19-22(2,3)4;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4/h28H,6-26H2,1-5H3;5-20H2,1-4H3;9-10,12-13H,5-8,11,14-21H2,1-4H3/b;;10-9-,13-12-.

What are the key properties of 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene?

9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene has a molecular weight of 1117.95 g/mol, XLogP of 24.68, 54 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene is sourced from PubChem (CID 158773446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).