2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid

C18H20F4O3 — CID 91452238

IUPAC2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCC=CC1C(C)(C)C1(Cc1c(F)c(F)c(COC)c(F)c1F)C(=O)O
InChIInChI=1S/C18H20F4O3/c1-5-6-11-17(2,3)18(11,16(23)24)7-9-12(19)14(21)10(8-25-4)15(22)13(9)20/h5-6,11H,7-8H2,1-4H3,(H,23,24)
InChIKeyUGZBPDJSEXGNAN-UHFFFAOYSA-N
MW360.35 g/mol
LogP4.24
Rot. Bonds6

About 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid

2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 91452238) has the molecular formula C18H20F4O3 and a molecular weight of 360.35 g/mol. Its IUPAC name is 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid
PubChem CID91452238
Molecular FormulaC18H20F4O3
Molecular Weight360.35 g/mol
Exact Mass360.13
IUPAC Name2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid
SMILESCC=CC1C(C)(C)C1(Cc1c(F)c(F)c(COC)c(F)c1F)C(=O)O
InChIInChI=1S/C18H20F4O3/c1-5-6-11-17(2,3)18(11,16(23)24)7-9-12(19)14(21)10(8-25-4)15(22)13(9)20/h5-6,11H,7-8H2,1-4H3,(H,23,24)
InChIKeyUGZBPDJSEXGNAN-UHFFFAOYSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid (CID 91452238) is 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid is CC=CC1C(C)(C)C1(Cc1c(F)c(F)c(COC)c(F)c1F)C(=O)O.
What is the InChIKey of 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is UGZBPDJSEXGNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4O3/c1-5-6-11-17(2,3)18(11,16(23)24)7-9-12(19)14(21)10(8-25-4)15(22)13(9)20/h5-6,11H,7-8H2,1-4H3,(H,23,24).
What are the key properties of 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid?
2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 360.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-prop-1-enyl-1-[[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 91452238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).