1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C16H25F3O4 — CID 91704565

IUPAC1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC1CCC(OC(=O)CCCC(=O)OC(C)C(F)(F)F)CC1C
InChIInChI=1S/C16H25F3O4/c1-10-7-8-13(9-11(10)2)23-15(21)6-4-5-14(20)22-12(3)16(17,18)19/h10-13H,4-9H2,1-3H3
InChIKeyRBZQFKVTZURINZ-UHFFFAOYSA-N
MW338.37 g/mol
LogP4.02
Rot. Bonds6

About 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91704565) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91704565
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCC1CCC(OC(=O)CCCC(=O)OC(C)C(F)(F)F)CC1C
InChIInChI=1S/C16H25F3O4/c1-10-7-8-13(9-11(10)2)23-15(21)6-4-5-14(20)22-12(3)16(17,18)19/h10-13H,4-9H2,1-3H3
InChIKeyRBZQFKVTZURINZ-UHFFFAOYSA-N
XLogP4.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91704565) is 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CC1CCC(OC(=O)CCCC(=O)OC(C)C(F)(F)F)CC1C.
What is the InChIKey of 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is RBZQFKVTZURINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-10-7-8-13(9-11(10)2)23-15(21)6-4-5-14(20)22-12(3)16(17,18)19/h10-13H,4-9H2,1-3H3.
What are the key properties of 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 338.37 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3,4-dimethylcyclohexyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91704565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).