5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

C21H36O4 — CID 91704265

IUPAC5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C21H36O4/c1-4-6-11-18(5-2)15-24-20(22)13-9-14-21(23)25-16-19-12-8-7-10-17(19)3/h18H,4-16H2,1-3H3
InChIKeyMDLWGYAKHFTHRA-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.35
Rot. Bonds12

About 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate

5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (PubChem CID 91704265) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.

Molecular Properties

Compound Name5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
PubChem CID91704265
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Name5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCCCCC(CC)COC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C21H36O4/c1-4-6-11-18(5-2)15-24-20(22)13-9-14-21(23)25-16-19-12-8-7-10-17(19)3/h18H,4-16H2,1-3H3
InChIKeyMDLWGYAKHFTHRA-UHFFFAOYSA-N
XLogP5.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate with MolForge

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Related Compounds

Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
Glutaric acid, (cyclohex-3-enyl)methyl 3-methylbut-2-en-1-yl ester
CID 91700455
Succinic acid, 2-ethylhexyl (2-methylcyclohex-1-en-1-yl)methyl ester
CID 91704262
Glutaric acid, (2-methylcyclohex-1-enyl)methyl hept-2-yl ester
CID 91704264
Glutaric acid, (2-methylcyclohex-1-enyl)methyl cyclohexylmethyl ester
CID 91704266
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, di((2-methylcyclohex-1-enyl)methyl) ester
CID 91704270
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 3-methylbut-2-yl ester
CID 91704380
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 2-methylpent-3-yl ester
CID 91704381
Glutaric acid, 2-(cyclohexyl)ethyl dodec-2-en-1-yl ester
CID 91704755
Glutaric acid, dodec-2-en-1-yl 2-methylpentyl ester
CID 91705418

Frequently Asked Questions

What is the IUPAC name of 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The IUPAC name of 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (CID 91704265) is 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.
What is the SMILES notation for 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The canonical SMILES for 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is CCCCC(CC)COC(=O)CCCC(=O)OCC1=C(C)CCCC1.
What is the InChIKey of 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The InChIKey is MDLWGYAKHFTHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-4-6-11-18(5-2)15-24-20(22)13-9-14-21(23)25-16-19-12-8-7-10-17(19)3/h18H,4-16H2,1-3H3.
What are the key properties of 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.35, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-ethylhexyl) 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is sourced from PubChem (CID 91704265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).