methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate

C21H32O2 — CID 88669812

IUPACmethyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H32O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h9,12-13,15H,7-8,10-11,14H2,1-6H3/b13-12+,16-9+,17-15+
InChIKeyMETCNIXTMXLOGV-ZUJDLTLQSA-N
MW316.49 g/mol
LogP5.91
Rot. Bonds6

About methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate

methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate (PubChem CID 88669812) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate.

Molecular Properties

Compound Namemethyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate
PubChem CID88669812
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Namemethyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate
SMILESCOC(=O)/C=C(\C)CC/C=C(C)/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C21H32O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h9,12-13,15H,7-8,10-11,14H2,1-6H3/b13-12+,16-9+,17-15+
InChIKeyMETCNIXTMXLOGV-ZUJDLTLQSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate?
The IUPAC name of methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate (CID 88669812) is methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate.
What is the SMILES notation for methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate?
The canonical SMILES for methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate is COC(=O)/C=C(\C)CC/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate?
The InChIKey is METCNIXTMXLOGV-ZUJDLTLQSA-N. The full InChI is InChI=1S/C21H32O2/c1-16(9-7-10-17(2)15-20(22)23-6)12-13-19-18(3)11-8-14-21(19,4)5/h9,12-13,15H,7-8,10-11,14H2,1-6H3/b13-12+,16-9+,17-15+.
What are the key properties of methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate?
methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate has a molecular weight of 316.49 g/mol, XLogP of 5.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,6,8-trienoate is sourced from PubChem (CID 88669812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).