(2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

C21H32O2 — CID 23179055

IUPAC(2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
SMILESCOC(O)/C=C(C)/C=C/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/h7,9-10,12-13,15,20,22H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChIKeyKYJWDVLHBQOISY-DXYSAURFSA-N
MW316.49 g/mol
LogP5.48
Rot. Bonds6

About (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol

(2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol (PubChem CID 23179055) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol.

Molecular Properties

Compound Name(2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
PubChem CID23179055
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
SMILESCOC(O)/C=C(C)/C=C/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/h7,9-10,12-13,15,20,22H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+
InChIKeyKYJWDVLHBQOISY-DXYSAURFSA-N
XLogP5.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?
The IUPAC name of (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol (CID 23179055) is (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol.
What is the SMILES notation for (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?
The canonical SMILES for (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol is COC(O)/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?
The InChIKey is KYJWDVLHBQOISY-DXYSAURFSA-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/h7,9-10,12-13,15,20,22H,8,11,14H2,1-6H3/b10-7+,13-12+,16-9+,17-15+.
What are the key properties of (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol?
(2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol has a molecular weight of 316.49 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E)-1-methoxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol is sourced from PubChem (CID 23179055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).