1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C14H21F3O4 — CID 91732314

IUPAC1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OC(C)C(F)(F)F)C1CCCC1
InChIInChI=1S/C14H21F3O4/c1-9(11-5-3-4-6-11)20-12(18)7-8-13(19)21-10(2)14(15,16)17/h9-11H,3-8H2,1-2H3
InChIKeyTXGJNSBWFOTQEU-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.38
Rot. Bonds6

About 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732314) has the molecular formula C14H21F3O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732314
Molecular FormulaC14H21F3O4
Molecular Weight310.31 g/mol
Exact Mass310.14
IUPAC Name1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)OC(C)C(F)(F)F)C1CCCC1
InChIInChI=1S/C14H21F3O4/c1-9(11-5-3-4-6-11)20-12(18)7-8-13(19)21-10(2)14(15,16)17/h9-11H,3-8H2,1-2H3
InChIKeyTXGJNSBWFOTQEU-UHFFFAOYSA-N
XLogP3.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Succinic acid, 2-ethylhexyl 1-bromo-3,3,3-trifluoroprop-2-yl ester
CID 91695415
Succinic acid, cyclohexylmethyl 1,1,1-trifluoroprop-2-yl ester
CID 91700761
Succinic acid, 2,2,3,3,4,4,5,5-octafluoropentyl cis-4-methylcyclohexyl ester
CID 91700913
Succinic acid, 2-methylhex-3-yl 2,2,2-trifluoroethyl ester
CID 91727985
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-methylpentyl ester
CID 91732364
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-heptyl ester
CID 91732367
Succinic acid, 1,1,1-trifluoroprop-2-yl cis-4-methylcyclohexyl ester
CID 91732371
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-ethylbutyl ester
CID 91732372
Succinic acid, 1,1,1-trifluoroprop-2-yl 3-methylpentyl ester
CID 91732373
Succinic acid, 1,1,1-trifluoroprop-2-yl 2-methylpent-3-yl ester
CID 91732375
Succinic acid, 1,1,1-trifluoroprop-2-yl 4-methylpent-2-yl ester
CID 91732376
Succinic acid, 1,1,1-trifluoroprop-2-yl 2,4-dimethylpent-3-yl ester
CID 91732389

Frequently Asked Questions

What is the IUPAC name of 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732314) is 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(OC(=O)CCC(=O)OC(C)C(F)(F)F)C1CCCC1.
What is the InChIKey of 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is TXGJNSBWFOTQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O4/c1-9(11-5-3-4-6-11)20-12(18)7-8-13(19)21-10(2)14(15,16)17/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 310.31 g/mol, XLogP of 3.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(1-cyclopentylethyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).