2-methylnonan-2-ol;2,2,2-trifluoroacetic acid

C12H23F3O3 — CID 87138698

IUPAC2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCC(C)(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H22O.C2HF3O2/c1-4-5-6-7-8-9-10(2,3)11;3-2(4,5)1(6)7/h11H,4-9H2,1-3H3;(H,6,7)
InChIKeyABTCCXRLLTWWBM-UHFFFAOYSA-N
MW272.31 g/mol
LogP3.75
Rot. Bonds6

About 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid

2-methylnonan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 87138698) has the molecular formula C12H23F3O3 and a molecular weight of 272.31 g/mol. Its IUPAC name is 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID87138698
Molecular FormulaC12H23F3O3
Molecular Weight272.31 g/mol
Exact Mass272.16
IUPAC Name2-methylnonan-2-ol;2,2,2-trifluoroacetic acid
SMILESCCCCCCCC(C)(C)O.O=C(O)C(F)(F)F
InChIInChI=1S/C10H22O.C2HF3O2/c1-4-5-6-7-8-9-10(2,3)11;3-2(4,5)1(6)7/h11H,4-9H2,1-3H3;(H,6,7)
InChIKeyABTCCXRLLTWWBM-UHFFFAOYSA-N
XLogP3.75
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyldodecan-2-ol
CID 547702
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
azanium;2-methylhexadecan-2-ol;bromide
CID 159318325
pentane;2,2,2-trifluoroacetic acid
CID 161039566
octan-1-ol;2,2,2-trifluoroacetic acid
CID 87098576
2,2-difluoroheptanoic acid
CID 14928309
octadecane-1,1,1-tricarboxylic acid
CID 57231234
triacontane-1,1,1-tricarboxylic acid
CID 141175641
2,2-difluoro-3-hydroxy-3-methyloctanoic acid
CID 80558605
azane;2-methylheptan-2-ol;trifluoromethanesulfonic acid
CID 174876443
2,2-difluorohexadecanoic acid;molecular hydrogen
CID 91802263

Frequently Asked Questions

What is the IUPAC name of 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid (CID 87138698) is 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid is CCCCCCCC(C)(C)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is ABTCCXRLLTWWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O.C2HF3O2/c1-4-5-6-7-8-9-10(2,3)11;3-2(4,5)1(6)7/h11H,4-9H2,1-3H3;(H,6,7).
What are the key properties of 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid?
2-methylnonan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 272.31 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylnonan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87138698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).