14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal

C24H45F3O2 — CID 175222020

IUPAC14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal
SMILESCC(C=O)CCC(C)(C)C(C)(C)CCC(C)(C)C(C)(C)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C24H45F3O2/c1-18(17-28)11-12-19(2,3)20(4,5)13-14-21(6,7)22(8,9)15-16-23(10,29)24(25,26)27/h17-18,29H,11-16H2,1-10H3
InChIKeyZKYJOLNUUBNXBP-UHFFFAOYSA-N
MW422.62 g/mol
LogP7.58
Rot. Bonds12

About 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal

14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal (PubChem CID 175222020) has the molecular formula C24H45F3O2 and a molecular weight of 422.62 g/mol. Its IUPAC name is 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal.

Molecular Properties

Compound Name14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal
PubChem CID175222020
Molecular FormulaC24H45F3O2
Molecular Weight422.62 g/mol
Exact Mass422.34
IUPAC Name14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal
SMILESCC(C=O)CCC(C)(C)C(C)(C)CCC(C)(C)C(C)(C)CCC(C)(O)C(F)(F)F
InChIInChI=1S/C24H45F3O2/c1-18(17-28)11-12-19(2,3)20(4,5)13-14-21(6,7)22(8,9)15-16-23(10,29)24(25,26)27/h17-18,29H,11-16H2,1-10H3
InChIKeyZKYJOLNUUBNXBP-UHFFFAOYSA-N
XLogP7.58
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal?
The IUPAC name of 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal (CID 175222020) is 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal.
What is the SMILES notation for 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal?
The canonical SMILES for 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal is CC(C=O)CCC(C)(C)C(C)(C)CCC(C)(C)C(C)(C)CCC(C)(O)C(F)(F)F.
What is the InChIKey of 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal?
The InChIKey is ZKYJOLNUUBNXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45F3O2/c1-18(17-28)11-12-19(2,3)20(4,5)13-14-21(6,7)22(8,9)15-16-23(10,29)24(25,26)27/h17-18,29H,11-16H2,1-10H3.
What are the key properties of 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal?
14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal has a molecular weight of 422.62 g/mol, XLogP of 7.58, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14,14-trifluoro-13-hydroxy-2,5,5,6,6,9,9,10,10,13-decamethyltetradecanal is sourced from PubChem (CID 175222020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).