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

C20H34O4 — CID 91704264

IUPAC5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C20H34O4/c1-4-5-6-11-17(3)24-20(22)14-9-13-19(21)23-15-18-12-8-7-10-16(18)2/h17H,4-15H2,1-3H3
InChIKeyCWMNUSXCTVHAGX-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.10
Rot. Bonds11

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

5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (PubChem CID 91704264) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.

Molecular Properties

Compound Name5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
PubChem CID91704264
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate
SMILESCCCCCC(C)OC(=O)CCCC(=O)OCC1=C(C)CCCC1
InChIInChI=1S/C20H34O4/c1-4-5-6-11-17(3)24-20(22)14-9-13-19(21)23-15-18-12-8-7-10-16(18)2/h17H,4-15H2,1-3H3
InChIKeyCWMNUSXCTVHAGX-UHFFFAOYSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.10
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'}

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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
Glutaric acid, (2-methylcyclohex-1-enyl)methyl but-3-yn-2-yl ester
CID 91704242
Succinic acid, hept-2-yl (2-methylcyclohex-1-en-1-yl)methyl ester
CID 91704261
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, di((2-methylcyclohex-1-enyl)methyl) ester
CID 91704270
Glutaric acid, (2-methylcyclohex-1-enyl)methyl 3-methylbut-2-yl ester
CID 91704380

Frequently Asked Questions

What is the IUPAC name of 5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The IUPAC name of 5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate (CID 91704264) is 5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate.
What is the SMILES notation for 5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The canonical SMILES for 5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is CCCCCC(C)OC(=O)CCCC(=O)OCC1=C(C)CCCC1.
What is the InChIKey of 5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
The InChIKey is CWMNUSXCTVHAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-5-6-11-17(3)24-20(22)14-9-13-19(21)23-15-18-12-8-7-10-16(18)2/h17H,4-15H2,1-3H3.
What are the key properties of 5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate?
5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate has a molecular weight of 338.49 g/mol, XLogP of 5.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-heptan-2-yl 1-O-[(2-methylcyclohexen-1-yl)methyl] pentanedioate is sourced from PubChem (CID 91704264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).