9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid

C12H15F9O3 — CID 59928004

IUPAC9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid
SMILESCOC(CCCCCC(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15F9O3/c1-24-7(5-3-2-4-6-8(22)23)9(10(13,14)15,11(16,17)18)12(19,20)21/h7H,2-6H2,1H3,(H,22,23)
InChIKeyQNRNQHGMPBVEFG-UHFFFAOYSA-N
MW378.23 g/mol
LogP4.71
Rot. Bonds8

About 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid

9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid (PubChem CID 59928004) has the molecular formula C12H15F9O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid.

Molecular Properties

Compound Name9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid
PubChem CID59928004
Molecular FormulaC12H15F9O3
Molecular Weight378.23 g/mol
Exact Mass378.09
IUPAC Name9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid
SMILESCOC(CCCCCC(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H15F9O3/c1-24-7(5-3-2-4-6-8(22)23)9(10(13,14)15,11(16,17)18)12(19,20)21/h7H,2-6H2,1H3,(H,22,23)
InChIKeyQNRNQHGMPBVEFG-UHFFFAOYSA-N
XLogP4.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methoxymethane;16-methylheptadecanoic acid
CID 175921970
13-methoxyhenicosanoic acid
CID 15389271
6,9,12-trimethoxyoctadecanoic acid
CID 22371562
8,9-bis(methoxycarbonyl)hexadecanedioic acid
CID 88773902
11,11,12,12,12-pentafluoro-9-iodododecanoic acid
CID 150431838
16-methylheptadecanoic acid
CID 87200881
19-methylheptatriacontanedioic acid
CID 141009772
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
15-hydroxyheptadecanoic acid
CID 14454507
27-hydroxynonacosanoic acid
CID 169277027
15-hydroxy-16-methoxy-16-oxohexadecanoic acid
CID 71336808
19-methoxy-18-methyl-19-oxononadecanoic acid
CID 89462442

Frequently Asked Questions

What is the IUPAC name of 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid?
The IUPAC name of 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid (CID 59928004) is 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid.
What is the SMILES notation for 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid?
The canonical SMILES for 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid is COC(CCCCCC(=O)O)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid?
The InChIKey is QNRNQHGMPBVEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F9O3/c1-24-7(5-3-2-4-6-8(22)23)9(10(13,14)15,11(16,17)18)12(19,20)21/h7H,2-6H2,1H3,(H,22,23).
What are the key properties of 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid?
9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid has a molecular weight of 378.23 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,9-trifluoro-7-methoxy-8,8-bis(trifluoromethyl)nonanoic acid is sourced from PubChem (CID 59928004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).