1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate

C14H23F3O4 — CID 91734316

IUPAC1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-4-6-10(2)9-20-12(18)7-5-8-13(19)21-11(3)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyKRUDGTXXRAAWCB-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.63
Rot. Bonds9

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

1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (PubChem CID 91734316) has the molecular formula C14H23F3O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.

Molecular Properties

Compound Name1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
PubChem CID91734316
Molecular FormulaC14H23F3O4
Molecular Weight312.33 g/mol
Exact Mass312.15
IUPAC Name1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
SMILESCCCC(C)COC(=O)CCCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C14H23F3O4/c1-4-6-10(2)9-20-12(18)7-5-8-13(19)21-11(3)14(15,16)17/h10-11H,4-9H2,1-3H3
InChIKeyKRUDGTXXRAAWCB-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Diethyl 2,4-dimethylpentanedioate
CID 261498
Diethyl 2-methylglutarate
CID 86764
Diethyl 2,2-difluoro-4-methylpentanedioate
CID 142601676
Glutaric acid, 2,2,3,3-tetrafluoropropyl 3-methyl-5-methoxypentyl ester
CID 91692289
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methyl-5-methoxypentyl ester
CID 91692301
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3-methyl-5-methoxypentyl ester
CID 91692302
Glutaric acid, 1,1,1-trifluoroprop-2-yl 2,4,4-trimethylpentyl ester
CID 91693653
Glutaric acid, 2,2,3,3-tetrafluoropropyl 2,4,4-trimethylpentyl ester
CID 91693670
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2,4,4-trimethylpentyl ester
CID 91693709
Glutaric acid, 1,1,1-trifluoroprop-2-yl 3-methylbutyl ester
CID 91695589
Glutaric acid, cyclohexylmethyl 1,1,1-trifluoroprop-2-yl ester
CID 91700753
Glutaric acid, 3-methylbut-2-yl 2-fluoroethyl ester
CID 91723682

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The IUPAC name of 1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate (CID 91734316) is 1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate.
What is the SMILES notation for 1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The canonical SMILES for 1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is CCCC(C)COC(=O)CCCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
The InChIKey is KRUDGTXXRAAWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O4/c1-4-6-10(2)9-20-12(18)7-5-8-13(19)21-11(3)14(15,16)17/h10-11H,4-9H2,1-3H3.
What are the key properties of 1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate?
1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate has a molecular weight of 312.33 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylpentyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate is sourced from PubChem (CID 91734316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).