(2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol

C20H32O2 — CID 95560404

IUPAC(2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
SMILESCC1=C(C/C=C(\C)[C@H](O)/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIInChI=1S/C20H32O2/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h8-9,11-12,19,21-22H,6-7,10,13-14H2,1-5H3/b11-8+,15-12+,17-9+/t19-/m1/s1
InChIKeyFRMVBNPEOHCJAG-WWTNKRIKSA-N
MW304.47 g/mol
LogP4.71
Rot. Bonds6

About (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol

(2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol (PubChem CID 95560404) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol.

Molecular Properties

Compound Name(2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
PubChem CID95560404
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol
SMILESCC1=C(C/C=C(\C)[C@H](O)/C=C/C(C)=C/CO)C(C)(C)CCC1
InChIInChI=1S/C20H32O2/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h8-9,11-12,19,21-22H,6-7,10,13-14H2,1-5H3/b11-8+,15-12+,17-9+/t19-/m1/s1
InChIKeyFRMVBNPEOHCJAG-WWTNKRIKSA-N
XLogP4.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(2Z,4Z,7E)-6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
CID 11163804
[6-hydroxy-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-trienyl] acetate
CID 54523864
(2Z,4E,6R,7R,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,8-triene-1,6-diol
CID 11088042
(2E,4E,6Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6-triene-1,6-diol
CID 10380340
(2E,4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)(1,2-13C2)penta-2,4-dien-1-ol
CID 10609084
(E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hex-4-en-1-ol
CID 5372327
(E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)pent-2-en-1-ol
CID 11042317
(2Z)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 87243014
(2Z,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol
CID 5354043
1,3,3-trimethyl-2-[(1E,7E,9E,11Z,13E,16E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,5,7,9,11,13,16-heptaenyl]cyclohexene
CID 162639675
(4E)-4-methyl-6-(2,6,6-trimethylcyclohexen-1-yl)hexa-1,4-dien-1-one
CID 18653756
(2E,7Z)-9-[tert-butyl(dimethyl)silyl]oxy-3,7-dimethyl-1-(2,6,6-trimethylcyclohexen-1-yl)nona-2,7-dien-5-yn-4-ol
CID 11037134

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol?
The IUPAC name of (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol (CID 95560404) is (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol.
What is the SMILES notation for (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol?
The canonical SMILES for (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol is CC1=C(C/C=C(\C)[C@H](O)/C=C/C(C)=C/CO)C(C)(C)CCC1.
What is the InChIKey of (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol?
The InChIKey is FRMVBNPEOHCJAG-WWTNKRIKSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(12-14-21)8-11-19(22)17(3)9-10-18-16(2)7-6-13-20(18,4)5/h8-9,11-12,19,21-22H,6-7,10,13-14H2,1-5H3/b11-8+,15-12+,17-9+/t19-/m1/s1.
What are the key properties of (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol?
(2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol has a molecular weight of 304.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R,7E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,7-triene-1,6-diol is sourced from PubChem (CID 95560404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).