[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

C24H38F6O4 — CID 89030597

IUPAC[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC1(C(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CCCCC1)C(C)C
InChIInChI=1S/C24H38F6O4/c1-8-20(5,6)14-21(7,15(2)3)19(32)34-22(12-10-9-11-13-22)16(4)17(31)33-18(23(25,26)27)24(28,29)30/h15-16,18H,8-14H2,1-7H3
InChIKeyZQDCRWGVPVZKCS-UHFFFAOYSA-N
MW504.55 g/mol
LogP7.39
Rot. Bonds9

About [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate

[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (PubChem CID 89030597) has the molecular formula C24H38F6O4 and a molecular weight of 504.55 g/mol. Its IUPAC name is [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.

Molecular Properties

Compound Name[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
PubChem CID89030597
Molecular FormulaC24H38F6O4
Molecular Weight504.55 g/mol
Exact Mass504.27
IUPAC Name[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate
SMILESCCC(C)(C)CC(C)(C(=O)OC1(C(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CCCCC1)C(C)C
InChIInChI=1S/C24H38F6O4/c1-8-20(5,6)14-21(7,15(2)3)19(32)34-22(12-10-9-11-13-22)16(4)17(31)33-18(23(25,26)27)24(28,29)30/h15-16,18H,8-14H2,1-7H3
InChIKeyZQDCRWGVPVZKCS-UHFFFAOYSA-N
XLogP7.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.55
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The IUPAC name of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate (CID 89030597) is [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate.
What is the SMILES notation for [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The canonical SMILES for [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is CCC(C)(C)CC(C)(C(=O)OC1(C(C)C(=O)OC(C(F)(F)F)C(F)(F)F)CCCCC1)C(C)C.
What is the InChIKey of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
The InChIKey is ZQDCRWGVPVZKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38F6O4/c1-8-20(5,6)14-21(7,15(2)3)19(32)34-22(12-10-9-11-13-22)16(4)17(31)33-18(23(25,26)27)24(28,29)30/h15-16,18H,8-14H2,1-7H3.
What are the key properties of [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate?
[1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate has a molecular weight of 504.55 g/mol, XLogP of 7.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-oxopropan-2-yl]cyclohexyl] 2,4,4-trimethyl-2-propan-2-ylhexanoate is sourced from PubChem (CID 89030597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).