2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol

C37H62F6O3 — CID 87785209

IUPAC2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol
SMILESCCCCCCCCCCCCC(C)(CCCCCCCCCCCC)C(=O)O.Cc1ccc(C(F)(F)C(O)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H54O2.C10H8F6O/c1-4-6-8-10-12-14-16-18-20-22-24-27(3,26(28)29)25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)8(11,12)9(13,17)10(14,15)16/h4-25H2,1-3H3,(H,28,29);2-5,17H,1H3
InChIKeyJSQHEQZNGOJKGZ-UHFFFAOYSA-N
MW668.89 g/mol
LogP13.01
Rot. Bonds25

About 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol

2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol (PubChem CID 87785209) has the molecular formula C37H62F6O3 and a molecular weight of 668.89 g/mol. Its IUPAC name is 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol
PubChem CID87785209
Molecular FormulaC37H62F6O3
Molecular Weight668.89 g/mol
Exact Mass668.46
IUPAC Name2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol
SMILESCCCCCCCCCCCCC(C)(CCCCCCCCCCCC)C(=O)O.Cc1ccc(C(F)(F)C(O)(F)C(F)(F)F)cc1
InChIInChI=1S/C27H54O2.C10H8F6O/c1-4-6-8-10-12-14-16-18-20-22-24-27(3,26(28)29)25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)8(11,12)9(13,17)10(14,15)16/h4-25H2,1-3H3,(H,28,29);2-5,17H,1H3
InChIKeyJSQHEQZNGOJKGZ-UHFFFAOYSA-N
XLogP13.01
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.89
LogP ≤ 513.01
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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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol?
The IUPAC name of 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol (CID 87785209) is 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol.
What is the SMILES notation for 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol?
The canonical SMILES for 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol is CCCCCCCCCCCCC(C)(CCCCCCCCCCCC)C(=O)O.Cc1ccc(C(F)(F)C(O)(F)C(F)(F)F)cc1.
What is the InChIKey of 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol?
The InChIKey is JSQHEQZNGOJKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O2.C10H8F6O/c1-4-6-8-10-12-14-16-18-20-22-24-27(3,26(28)29)25-23-21-19-17-15-13-11-9-7-5-2;1-6-2-4-7(5-3-6)8(11,12)9(13,17)10(14,15)16/h4-25H2,1-3H3,(H,28,29);2-5,17H,1H3.
What are the key properties of 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol?
2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol has a molecular weight of 668.89 g/mol, XLogP of 13.01, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-methyltetradecanoic acid;1,1,1,2,3,3-hexafluoro-3-(4-methylphenyl)propan-2-ol is sourced from PubChem (CID 87785209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).