bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate

C21H32O4 — CID 91704270

IUPACbis[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCC2=C(C)CCCC2)CCCC1
InChIInChI=1S/C21H32O4/c1-16-8-3-5-10-18(16)14-24-20(22)12-7-13-21(23)25-15-19-11-6-4-9-17(19)2/h3-15H2,1-2H3
InChIKeyWORXIMRANCBTAC-UHFFFAOYSA-N
MW348.48 g/mol
LogP5.02
Rot. Bonds8

About bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate

bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate (PubChem CID 91704270) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate.

Molecular Properties

Compound Namebis[(2-methylcyclohexen-1-yl)methyl] pentanedioate
PubChem CID91704270
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namebis[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OCC2=C(C)CCCC2)CCCC1
InChIInChI=1S/C21H32O4/c1-16-8-3-5-10-18(16)14-24-20(22)12-7-13-21(23)25-15-19-11-6-4-9-17(19)2/h3-15H2,1-2H3
InChIKeyWORXIMRANCBTAC-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.48
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, (2-methylcyclohex-1-enyl)methyl 1,1,1-trifluoroprop-2-yl ester
CID 91704240
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2,2,3,3-tetrafluoropropyl ester
CID 91704241
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2,2,3,3,4,4,5,5-octafluoropentyl ester
CID 91704263
1-Cyclohexene-1,2-dicarboxylic acid, dioctyl ester
CID 15014795
Glutaric acid, (2-methylcyclohex-1-enyl)methyl but-3-yn-2-yl ester
CID 91704242
Glutaric acid, (2-methylcyclohex-1-enyl)methyl hept-2-yl ester
CID 91704264
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-ethylhexyl ester
CID 91704265
Glutaric acid, (2-methylcyclohex-1-enyl)methyl cyclohexylmethyl ester
CID 91704266
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 8-chlorooctyl ester
CID 91704267
Glutaric acid, (2-methylcyclohex-1-enyl)methyl dodec-2-en-1-yl ester
CID 91704268
Glutaric acid, (2-methylcyclohex-1-enyl)methyl tridec-2-yn-1-yl ester
CID 91704269
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 3-methylbut-2-yl ester
CID 91704380

Frequently Asked Questions

What is the IUPAC name of bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The IUPAC name of bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate (CID 91704270) is bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate.
What is the SMILES notation for bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The canonical SMILES for bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate is CC1=C(COC(=O)CCCC(=O)OCC2=C(C)CCCC2)CCCC1.
What is the InChIKey of bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The InChIKey is WORXIMRANCBTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-16-8-3-5-10-18(16)14-24-20(22)12-7-13-21(23)25-15-19-11-6-4-9-17(19)2/h3-15H2,1-2H3.
What are the key properties of bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate has a molecular weight of 348.48 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2-methylcyclohexen-1-yl)methyl] pentanedioate is sourced from PubChem (CID 91704270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).