(2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

C28H33NO7 — CID 173104957

About (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

(2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 173104957) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

• Compound Name: (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• PubChem CID: 173104957
• Molecular Formula: C28H33NO7
• Molecular Weight: 495.57 g/mol
• Exact Mass: 495.23
• IUPAC Name: (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
• SMILES: CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)OCOC(=O)Oc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C28H33NO7/c1-20(15-16-23-22(3)12-9-17-28(23,4)5)10-8-11-21(2)18-26(30)34-19-35-27(31)36-25-14-7-6-13-24(25)29(32)33/h6-8,10-11,13-16,18H,9,12,17,19H2,1-5H3
• InChIKey: YYBQRHRUCQWNHL-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 104.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.57
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The IUPAC name of (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 173104957) is (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

What is the SMILES notation for (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The canonical SMILES for (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)OCOC(=O)Oc1ccccc1[N+](=O)[O-].

What is the InChIKey of (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

The InChIKey is YYBQRHRUCQWNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO7/c1-20(15-16-23-22(3)12-9-17-28(23,4)5)10-8-11-21(2)18-26(30)34-19-35-27(31)36-25-14-7-6-13-24(25)29(32)33/h6-8,10-11,13-16,18H,9,12,17,19H2,1-5H3.

What are the key properties of (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?

(2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate has a molecular weight of 495.57 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-nitrophenoxy)carbonyloxymethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 173104957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).