acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal

C44H65NO3 — CID 160890069

IUPACacetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal
SMILESCC#N.CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.CC1=C(CC/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIInChI=1S/C22H32O2.C20H30O.C2H3N/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3/h7,9-10,12-14H,8,11,15-16H2,1-6H3;6,8-9,13,15H,7,10-12,14H2,1-5H3;1H3/b10-7+,13-12+,17-9+,18-14+;9-6+,16-8+,17-13+;
InChIKeySODMIEVLEQQYEZ-VSIJMVQMSA-N
MW656.01 g/mol
LogP12.55
Rot. Bonds12

About acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal

acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal (PubChem CID 160890069) has the molecular formula C44H65NO3 and a molecular weight of 656.01 g/mol. Its IUPAC name is acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal.

Molecular Properties

Compound Nameacetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal
PubChem CID160890069
Molecular FormulaC44H65NO3
Molecular Weight656.01 g/mol
Exact Mass655.50
IUPAC Nameacetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal
SMILESCC#N.CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.CC1=C(CC/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIInChI=1S/C22H32O2.C20H30O.C2H3N/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3/h7,9-10,12-14H,8,11,15-16H2,1-6H3;6,8-9,13,15H,7,10-12,14H2,1-5H3;1H3/b10-7+,13-12+,17-9+,18-14+;9-6+,16-8+,17-13+;
InChIKeySODMIEVLEQQYEZ-VSIJMVQMSA-N
XLogP12.55
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.01
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal?
The IUPAC name of acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal (CID 160890069) is acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal.
What is the SMILES notation for acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal?
The canonical SMILES for acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal is CC#N.CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.CC1=C(CC/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1.
What is the InChIKey of acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal?
The InChIKey is SODMIEVLEQQYEZ-VSIJMVQMSA-N. The full InChI is InChI=1S/C22H32O2.C20H30O.C2H3N/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6;1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;1-2-3/h7,9-10,12-14H,8,11,15-16H2,1-6H3;6,8-9,13,15H,7,10-12,14H2,1-5H3;1H3/b10-7+,13-12+,17-9+,18-14+;9-6+,16-8+,17-13+;.
What are the key properties of acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal?
acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal has a molecular weight of 656.01 g/mol, XLogP of 12.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] acetate;(2E,4E,6E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-trienal is sourced from PubChem (CID 160890069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).