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

C20H29O2- — CID 166451858

IUPAC(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)CC(=O)[O-])C(C)(C)CCC1
InChIInChI=1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+
InChIKeyXTOYXKSKSDVOOD-CISKFWAASA-M
MW301.45 g/mol
LogP4.35
Rot. Bonds6

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

(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate (PubChem CID 166451858) has the molecular formula C20H29O2- and a molecular weight of 301.45 g/mol. Its IUPAC name is (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate.

Molecular Properties

Compound Name(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
PubChem CID166451858
Molecular FormulaC20H29O2-
Molecular Weight301.45 g/mol
Exact Mass301.22
IUPAC Name(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate
SMILESCC1=C(/C=C/C(C)=C/C=C/C(C)CC(=O)[O-])C(C)(C)CCC1
InChIInChI=1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+
InChIKeyXTOYXKSKSDVOOD-CISKFWAASA-M
XLogP4.35
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
The IUPAC name of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate (CID 166451858) is (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate.
What is the SMILES notation for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
The canonical SMILES for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate is CC1=C(/C=C/C(C)=C/C=C/C(C)CC(=O)[O-])C(C)(C)CCC1.
What is the InChIKey of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
The InChIKey is XTOYXKSKSDVOOD-CISKFWAASA-M. The full InChI is InChI=1S/C20H30O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,16H,7,10,13-14H2,1-5H3,(H,21,22)/p-1/b9-6+,12-11+,15-8+.
What are the key properties of (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate?
(4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate has a molecular weight of 301.45 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-4,6,8-trienoate is sourced from PubChem (CID 166451858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).