3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C27H39NO3 — CID 173444053

About 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 173444053) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
• PubChem CID: 173444053
• Molecular Formula: C27H39NO3
• Molecular Weight: 425.61 g/mol
• Exact Mass: 425.29
• IUPAC Name: 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
• SMILES: CCCC(N)(CC)OC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C
• InChI: InChI=1S/C27H39NO3/c1-9-16-27(28,10-2)31-26(29)17-20(4)13-11-12-19(3)14-15-24-21(5)18-25(30-8)23(7)22(24)6/h11-15,17-18H,9-10,16,28H2,1-8H3
• InChIKey: XOHCMSKWWZUSPR-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.61
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?

The IUPAC name of 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 173444053) is 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

What is the SMILES notation for 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?

The canonical SMILES for 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CCCC(N)(CC)OC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C.

What is the InChIKey of 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?

The InChIKey is XOHCMSKWWZUSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-9-16-27(28,10-2)31-26(29)17-20(4)13-11-12-19(3)14-15-24-21(5)18-25(30-8)23(7)22(24)6/h11-15,17-18H,9-10,16,28H2,1-8H3.

What are the key properties of 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?

3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 425.61 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-aminohexan-3-yl 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 173444053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).