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

C16H23F3O4 — CID 91704240

IUPAC1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OC(C)C(F)(F)F)CCCC1
InChIInChI=1S/C16H23F3O4/c1-11-6-3-4-7-13(11)10-22-14(20)8-5-9-15(21)23-12(2)16(17,18)19/h12H,3-10H2,1-2H3
InChIKeyXJSGKRQDRAFMQI-UHFFFAOYSA-N
MW336.35 g/mol
LogP4.08
Rot. Bonds7

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

1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91704240) has the molecular formula C16H23F3O4 and a molecular weight of 336.35 g/mol. Its IUPAC name is 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91704240
Molecular FormulaC16H23F3O4
Molecular Weight336.35 g/mol
Exact Mass336.15
IUPAC Name1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC1=C(COC(=O)CCCC(=O)OC(C)C(F)(F)F)CCCC1
InChIInChI=1S/C16H23F3O4/c1-11-6-3-4-7-13(11)10-22-14(20)8-5-9-15(21)23-12(2)16(17,18)19/h12H,3-10H2,1-2H3
InChIKeyXJSGKRQDRAFMQI-UHFFFAOYSA-N
XLogP4.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.08
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 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, 1,1,1-trifluoroprop-2-yl undec-2-enyl ester
CID 91734365
Glutaric acid, dodec-2-en-1-yl 1,1,1-trifluoroprop-2-yl ester
CID 91734368
Glutaric acid, 1,1,1-trifluoroprop-2-yl geranyl ester
CID 91694942
Glutaric acid, 1,1,1-trifluoroprop-2-yl neryl ester
CID 91694945
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, 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, dec-2-yl geranyl ester
CID 91706487

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91704240) is 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC1=C(COC(=O)CCCC(=O)OC(C)C(F)(F)F)CCCC1.
What is the InChIKey of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is XJSGKRQDRAFMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F3O4/c1-11-6-3-4-7-13(11)10-22-14(20)8-5-9-15(21)23-12(2)16(17,18)19/h12H,3-10H2,1-2H3.
What are the key properties of 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 336.35 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2-methylcyclohexen-1-yl)methyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91704240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).