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

C26H42O4 — CID 91704269

IUPAC5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-15-21-29-25(27)19-16-20-26(28)30-22-24-18-14-13-17-23(24)2/h3-11,13-14,16-22H2,1-2H3
InChIKeyJFQGJLYZATXKLS-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.67
Rot. Bonds15

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

5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate (PubChem CID 91704269) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is 5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate.

Molecular Properties

Compound Name5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate
PubChem CID91704269
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Name5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate
SMILESCCCCCCCCCCC#CCOC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-15-21-29-25(27)19-16-20-26(28)30-22-24-18-14-13-17-23(24)2/h3-11,13-14,16-22H2,1-2H3
InChIKeyJFQGJLYZATXKLS-UHFFFAOYSA-N
XLogP6.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
Glutaric acid, 3-methylbut-2-en-1-yl dodec-9-yn-1-yl ester
CID 91695109
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, 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

Frequently Asked Questions

What is the IUPAC name of 5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate?
The IUPAC name of 5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate (CID 91704269) is 5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate.
What is the SMILES notation for 5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate?
The canonical SMILES for 5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate is CCCCCCCCCCC#CCOC(=O)CCCC(=O)OCC1=C(C)CCCC1.
What is the InChIKey of 5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate?
The InChIKey is JFQGJLYZATXKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-4-5-6-7-8-9-10-11-12-15-21-29-25(27)19-16-20-26(28)30-22-24-18-14-13-17-23(24)2/h3-11,13-14,16-22H2,1-2H3.
What are the key properties of 5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate?
5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate has a molecular weight of 418.62 g/mol, XLogP of 6.67, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[(2-methylcyclohexen-1-yl)methyl] 1-O-tridec-2-ynyl pentanedioate is sourced from PubChem (CID 91704269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).