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

C28H33NO7 — CID 87462096

IUPAC(4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1
InChIInChI=1S/C28H33NO7/c1-20(11-16-25-22(3)10-7-17-28(25,4)5)8-6-9-21(2)18-26(30)34-19-35-27(31)36-24-14-12-23(13-15-24)29(32)33/h6,8-9,11-16,18H,7,10,17,19H2,1-5H3/b9-6+,16-11+,20-8+,21-18+
InChIKeyRQYWRKUKCBPUCU-PPBWNBFDSA-N
MW495.57 g/mol
LogP7.14
Rot. Bonds9

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

(4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (PubChem CID 87462096) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is (4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Name(4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
PubChem CID87462096
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name(4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1
InChIInChI=1S/C28H33NO7/c1-20(11-16-25-22(3)10-7-17-28(25,4)5)8-6-9-21(2)18-26(30)34-19-35-27(31)36-24-14-12-23(13-15-24)29(32)33/h6,8-9,11-16,18H,7,10,17,19H2,1-5H3/b9-6+,16-11+,20-8+,21-18+
InChIKeyRQYWRKUKCBPUCU-PPBWNBFDSA-N
XLogP7.14
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The IUPAC name of (4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate (CID 87462096) is (4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate.
What is the SMILES notation for (4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The canonical SMILES for (4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)OCOC(=O)Oc2ccc([N+](=O)[O-])cc2)C(C)(C)CCC1.
What is the InChIKey of (4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
The InChIKey is RQYWRKUKCBPUCU-PPBWNBFDSA-N. The full InChI is InChI=1S/C28H33NO7/c1-20(11-16-25-22(3)10-7-17-28(25,4)5)8-6-9-21(2)18-26(30)34-19-35-27(31)36-24-14-12-23(13-15-24)29(32)33/h6,8-9,11-16,18H,7,10,17,19H2,1-5H3/b9-6+,16-11+,20-8+,21-18+.
What are the key properties of (4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate?
(4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-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 (4-nitrophenoxy)carbonyloxymethyl (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate is sourced from PubChem (CID 87462096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).