2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid

C14H18F6O3 — CID 91617013

IUPAC2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1(C)CCCCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H18F6O3/c1-8(10(21)22)7-11(2)6-4-3-5-9(11)12(23,13(15,16)17)14(18,19)20/h9,23H,1,3-7H2,2H3,(H,21,22)
InChIKeyDZRACUIEEOPLRO-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.07
Rot. Bonds4

About 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid

2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid (PubChem CID 91617013) has the molecular formula C14H18F6O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid
PubChem CID91617013
Molecular FormulaC14H18F6O3
Molecular Weight348.28 g/mol
Exact Mass348.12
IUPAC Name2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid
SMILESC=C(CC1(C)CCCCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C14H18F6O3/c1-8(10(21)22)7-11(2)6-4-3-5-9(11)12(23,13(15,16)17)14(18,19)20/h9,23H,1,3-7H2,2H3,(H,21,22)
InChIKeyDZRACUIEEOPLRO-UHFFFAOYSA-N
XLogP4.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid (CID 91617013) is 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid is C=C(CC1(C)CCCCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid?
The InChIKey is DZRACUIEEOPLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F6O3/c1-8(10(21)22)7-11(2)6-4-3-5-9(11)12(23,13(15,16)17)14(18,19)20/h9,23H,1,3-7H2,2H3,(H,21,22).
What are the key properties of 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid?
2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid has a molecular weight of 348.28 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1-methylcyclohexyl]methyl]prop-2-enoic acid is sourced from PubChem (CID 91617013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).