2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid

C17H23FO4 — CID 69125012

IUPAC2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid
SMILESCCCCC(OC(=O)c1cccc(F)c1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H23FO4/c1-5-6-10-13(17(2,3)4)22-16(21)11-8-7-9-12(18)14(11)15(19)20/h7-9,13H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyOPNOXXMGKWLVCY-UHFFFAOYSA-N
MW310.37 g/mol
LogP4.29
Rot. Bonds6

About 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid

2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid (PubChem CID 69125012) has the molecular formula C17H23FO4 and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid
PubChem CID69125012
Molecular FormulaC17H23FO4
Molecular Weight310.37 g/mol
Exact Mass310.16
IUPAC Name2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid
SMILESCCCCC(OC(=O)c1cccc(F)c1C(=O)O)C(C)(C)C
InChIInChI=1S/C17H23FO4/c1-5-6-10-13(17(2,3)4)22-16(21)11-8-7-9-12(18)14(11)15(19)20/h7-9,13H,5-6,10H2,1-4H3,(H,19,20)
InChIKeyOPNOXXMGKWLVCY-UHFFFAOYSA-N
XLogP4.29
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 70018250
2-bromo-6-(2-methylheptan-3-yloxycarbonyl)benzoic acid
CID 139909226
2-(2-ethylhexanoylamino)-6-fluorobenzoic acid
CID 43442827
2-ethoxycarbonyl-6-fluorobenzoic acid;[3-fluoro-2-(hydroxymethyl)phenyl]methanol
CID 158805462
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
2-O-butyl 1-O-ethyl 3-fluorobenzene-1,2-dicarboxylate
CID 23502332
2-octyl-6-propan-2-yloxycarbonylbenzoic acid
CID 160654067
2,2-dimethylheptan-3-yl carbamate
CID 175434709
2-fluoro-6-(heptan-2-ylamino)benzoic acid
CID 79522598
2-ethyl-1-(3-fluoro-2-methoxyphenyl)hexan-1-one
CID 146008444
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid
CID 51000553

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid?
The IUPAC name of 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid (CID 69125012) is 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid.
What is the SMILES notation for 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid?
The canonical SMILES for 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid is CCCCC(OC(=O)c1cccc(F)c1C(=O)O)C(C)(C)C.
What is the InChIKey of 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid?
The InChIKey is OPNOXXMGKWLVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO4/c1-5-6-10-13(17(2,3)4)22-16(21)11-8-7-9-12(18)14(11)15(19)20/h7-9,13H,5-6,10H2,1-4H3,(H,19,20).
What are the key properties of 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid?
2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid has a molecular weight of 310.37 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid is sourced from PubChem (CID 69125012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).