methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate

C20H32O2 — CID 14831020

IUPACmethyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate
SMILESCOC(=O)[C@H](C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32O2/c1-15(9-7-10-17(3)19(21)22-6)12-13-18-16(2)11-8-14-20(18,4)5/h7,9-10,17H,8,11-14H2,1-6H3/b10-7+,15-9+/t17-/m1/s1
InChIKeyAGZLWVWHDVCYDK-UXAJNAOFSA-N
MW304.47 g/mol
LogP5.60
Rot. Bonds6

About methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate

methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate (PubChem CID 14831020) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate
PubChem CID14831020
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Namemethyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate
SMILESCOC(=O)[C@H](C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C
InChIInChI=1S/C20H32O2/c1-15(9-7-10-17(3)19(21)22-6)12-13-18-16(2)11-8-14-20(18,4)5/h7,9-10,17H,8,11-14H2,1-6H3/b10-7+,15-9+/t17-/m1/s1
InChIKeyAGZLWVWHDVCYDK-UXAJNAOFSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate?
The IUPAC name of methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate (CID 14831020) is methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate.
What is the SMILES notation for methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate?
The canonical SMILES for methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate is COC(=O)[C@H](C)/C=C/C=C(\C)CCC1=C(C)CCCC1(C)C.
What is the InChIKey of methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate?
The InChIKey is AGZLWVWHDVCYDK-UXAJNAOFSA-N. The full InChI is InChI=1S/C20H32O2/c1-15(9-7-10-17(3)19(21)22-6)12-13-18-16(2)11-8-14-20(18,4)5/h7,9-10,17H,8,11-14H2,1-6H3/b10-7+,15-9+/t17-/m1/s1.
What are the key properties of methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate?
methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate has a molecular weight of 304.47 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3E,5E)-2,6-dimethyl-8-(2,6,6-trimethylcyclohexen-1-yl)octa-3,5-dienoate is sourced from PubChem (CID 14831020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).