1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate

C22H29F5O4 — CID 91729629

IUPAC1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCC(C)CCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H29F5O4/c1-14(2)10-9-13-30-15(28)11-7-5-3-4-6-8-12-16(29)31-22-20(26)18(24)17(23)19(25)21(22)27/h14H,3-13H2,1-2H3
InChIKeyQGXFWBAGVGANKE-UHFFFAOYSA-N
MW452.46 g/mol
LogP6.39
Rot. Bonds14

About 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate

1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (PubChem CID 91729629) has the molecular formula C22H29F5O4 and a molecular weight of 452.46 g/mol. Its IUPAC name is 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.

Molecular Properties

Compound Name1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
PubChem CID91729629
Molecular FormulaC22H29F5O4
Molecular Weight452.46 g/mol
Exact Mass452.20
IUPAC Name1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
SMILESCC(C)CCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C22H29F5O4/c1-14(2)10-9-13-30-15(28)11-7-5-3-4-6-8-12-16(29)31-22-20(26)18(24)17(23)19(25)21(22)27/h14H,3-13H2,1-2H3
InChIKeyQGXFWBAGVGANKE-UHFFFAOYSA-N
XLogP6.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.46
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 8-methylnonanoate
CID 147633701
bis(4-methylpentyl) heptadecanedioate
CID 87117081
4-methylpentyl 16-methylheptadecanoate
CID 118937191
1-O-dodecyl 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate
CID 91729627
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
bis(5-methylhexyl) nonanedioate
CID 134283781
14-methylpentadecyl 13-methyltetradecanoate
CID 139914439
14-methylpentadecyl 9-methyldecanoate
CID 139914480
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990
bis(14-methylpentadecyl) nonanedioate
CID 23368809

Frequently Asked Questions

What is the IUPAC name of 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The IUPAC name of 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate (CID 91729629) is 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate.
What is the SMILES notation for 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The canonical SMILES for 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is CC(C)CCCOC(=O)CCCCCCCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
The InChIKey is QGXFWBAGVGANKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F5O4/c1-14(2)10-9-13-30-15(28)11-7-5-3-4-6-8-12-16(29)31-22-20(26)18(24)17(23)19(25)21(22)27/h14H,3-13H2,1-2H3.
What are the key properties of 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate?
1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate has a molecular weight of 452.46 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(4-methylpentyl) 10-O-(2,3,4,5,6-pentafluorophenyl) decanedioate is sourced from PubChem (CID 91729629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).