1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C13H21F3O4 — CID 91732373

IUPAC1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCC(C)CCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-4-9(2)7-8-19-11(17)5-6-12(18)20-10(3)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyYJDGYZSXFCPVBH-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.24
Rot. Bonds8

About 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732373) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732373
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCCC(C)CCOC(=O)CCC(=O)OC(C)C(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-4-9(2)7-8-19-11(17)5-6-12(18)20-10(3)13(14,15)16/h9-10H,4-8H2,1-3H3
InChIKeyYJDGYZSXFCPVBH-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis(3-methylpentyl) pentanedioate
CID 91706840
1-O-(2-ethylbutyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732372
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
4-O-decan-2-yl 1-O-(3-methylpentyl) butanedioate
CID 91698746
1-O-hex-5-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732342
1-O-dec-9-enyl 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
CID 91732362
3-methylpentyl dodecanoate
CID 102295141
1-O-(10-chlorodecyl) 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91709034
1-O-[(E)-hex-4-enyl] 5-O-(1,1,1-trifluoropropan-2-yl) pentanedioate
CID 91697833
4-O-(3,3-dimethylbutan-2-yl) 1-O-propyl butanedioate
CID 91702542
1-O-heptyl 5-O-(3-methylpentyl) pentanedioate
CID 91706829
6-O-(3-methylpentyl) 1-O-nonyl hexanedioate
CID 91713970

Frequently Asked Questions

What is the IUPAC name of 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732373) is 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CCC(C)CCOC(=O)CCC(=O)OC(C)C(F)(F)F.
What is the InChIKey of 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is YJDGYZSXFCPVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-4-9(2)7-8-19-11(17)5-6-12(18)20-10(3)13(14,15)16/h9-10H,4-8H2,1-3H3.
What are the key properties of 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 298.30 g/mol, XLogP of 3.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-methylpentyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).