2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol

C29H49F3O — CID 151150657

IUPAC2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
SMILESCCCCCCCCC(CCCCCCc1ccc(C(F)(F)F)cc1)C(O)(C(C)C)C(C)C
InChIInChI=1S/C29H49F3O/c1-6-7-8-9-10-14-17-26(28(33,23(2)3)24(4)5)18-15-12-11-13-16-25-19-21-27(22-20-25)29(30,31)32/h19-24,26,33H,6-18H2,1-5H3
InChIKeyMYDQBNUGMWMNMY-UHFFFAOYSA-N
MW470.70 g/mol
LogP9.61
Rot. Bonds17

About 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol

2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol (PubChem CID 151150657) has the molecular formula C29H49F3O and a molecular weight of 470.70 g/mol. Its IUPAC name is 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol.

Molecular Properties

Compound Name2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
PubChem CID151150657
Molecular FormulaC29H49F3O
Molecular Weight470.70 g/mol
Exact Mass470.37
IUPAC Name2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol
SMILESCCCCCCCCC(CCCCCCc1ccc(C(F)(F)F)cc1)C(O)(C(C)C)C(C)C
InChIInChI=1S/C29H49F3O/c1-6-7-8-9-10-14-17-26(28(33,23(2)3)24(4)5)18-15-12-11-13-16-25-19-21-27(22-20-25)29(30,31)32/h19-24,26,33H,6-18H2,1-5H3
InChIKeyMYDQBNUGMWMNMY-UHFFFAOYSA-N
XLogP9.61
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
1-[4-(1,1-dimethoxypropyl)dodecyl]-4-(trifluoromethyl)benzene
CID 152548606
1-(trifluoromethyl)-4-(4-undecylphenyl)benzene
CID 19095048
1-(trifluoromethyl)-4-[3-[tri(propan-2-yloxy)methyl]undecyl]benzene
CID 150856702
4-hexyl-2-methyl-3-propan-2-yldodecan-3-ol
CID 170161295
4-heptyl-2-methyl-3-propan-2-yldocosan-3-ol
CID 150620185
1-[4-(1,1-diethoxyethyl)dodecyl]-4-(trifluoromethyl)benzene
CID 150416449
2-methyl-3-propan-2-yl-4-[5-(2,4,5-trifluorophenyl)pentyl]dodecan-3-ol
CID 151687437
1-[4-(trifluoromethyl)phenyl]decan-2-amine
CID 65426535
1-(8-methylnonyl)-4-pentylbenzene
CID 158864216
1-(6-methylheptyl)-4-pentylbenzene
CID 158425503
2-[4-[3,5-bis(trifluoromethyl)phenyl]butyl]-1,1-di(propan-2-yloxy)decan-1-ol
CID 151450760

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol?
The IUPAC name of 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol (CID 151150657) is 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol.
What is the SMILES notation for 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol?
The canonical SMILES for 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol is CCCCCCCCC(CCCCCCc1ccc(C(F)(F)F)cc1)C(O)(C(C)C)C(C)C.
What is the InChIKey of 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol?
The InChIKey is MYDQBNUGMWMNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49F3O/c1-6-7-8-9-10-14-17-26(28(33,23(2)3)24(4)5)18-15-12-11-13-16-25-19-21-27(22-20-25)29(30,31)32/h19-24,26,33H,6-18H2,1-5H3.
What are the key properties of 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol?
2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol has a molecular weight of 470.70 g/mol, XLogP of 9.61, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propan-2-yl-4-[6-[4-(trifluoromethyl)phenyl]hexyl]dodecan-3-ol is sourced from PubChem (CID 151150657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).