1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C15H23F3O4 — CID 91709038

IUPAC1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC1CCC(OC(=O)CCCC(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C15H23F3O4/c1-10-6-8-12(9-7-10)22-14(20)5-3-4-13(19)21-11(2)15(16,17)18/h10-12H,3-9H2,1-2H3
InChIKeyAJHRMOVZXJSJQF-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.77
Rot. Bonds6

About 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91709038) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91709038
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC1CCC(OC(=O)CCCC(=O)OC(C)C(F)(F)F)CC1
InChIInChI=1S/C15H23F3O4/c1-10-6-8-12(9-7-10)22-14(20)5-3-4-13(19)21-11(2)15(16,17)18/h10-12H,3-9H2,1-2H3
InChIKeyAJHRMOVZXJSJQF-UHFFFAOYSA-N
XLogP3.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91709038) is 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC1CCC(OC(=O)CCCC(=O)OC(C)C(F)(F)F)CC1.
What is the InChIKey of 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is AJHRMOVZXJSJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-10-6-8-12(9-7-10)22-14(20)5-3-4-13(19)21-11(2)15(16,17)18/h10-12H,3-9H2,1-2H3.
What are the key properties of 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 324.34 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91709038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).