4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol

C19H28F12O3 — CID 121403378

IUPAC4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol
SMILESCCCCCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCCCO
InChIInChI=1S/C19H28F12O3/c1-2-3-4-5-7-10-33-12-14(20,21)16(24,25)18(28,29)19(30,31)17(26,27)15(22,23)13-34-11-8-6-9-32/h32H,2-13H2,1H3
InChIKeyXQHPOEQJMYJNCV-UHFFFAOYSA-N
MW532.41 g/mol
LogP6.57
Rot. Bonds19

About 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol

4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol (PubChem CID 121403378) has the molecular formula C19H28F12O3 and a molecular weight of 532.41 g/mol. Its IUPAC name is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol.

Molecular Properties

Compound Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol
PubChem CID121403378
Molecular FormulaC19H28F12O3
Molecular Weight532.41 g/mol
Exact Mass532.18
IUPAC Name4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol
SMILESCCCCCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCCCO
InChIInChI=1S/C19H28F12O3/c1-2-3-4-5-7-10-33-12-14(20,21)16(24,25)18(28,29)19(30,31)17(26,27)15(22,23)13-34-11-8-6-9-32/h32H,2-13H2,1H3
InChIKeyXQHPOEQJMYJNCV-UHFFFAOYSA-N
XLogP6.57
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.41
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol with MolForge

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Related Compounds

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CID 22407981
9-nonoxynonan-1-ol
CID 57318642
4-[4-(4-pentoxybutoxy)butoxy]butan-1-ol
CID 87472391
1-butoxybutane;hexadecan-1-ol;octadecan-1-ol
CID 174405744
3-[3-decoxy-2,2-bis(decoxymethyl)propoxy]propan-1-ol
CID 142743710
5,5,6,6,7,7,8,8,9,9,10,10-dodecafluoroheptadecan-1-ol
CID 121403452
ethane-1,2-diol;1-pentoxyheptane
CID 175114778
2-fluoro-2-(hexadecoxymethyl)propane-1,3-diol
CID 10569765
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-12-octoxydodecane
CID 18787826
4,4,5,5,6,6,7,7-octafluoro-7-octoxyheptan-1-ol
CID 121403285
2-tetradecoxyethanol
CID 16491

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol?
The IUPAC name of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol (CID 121403378) is 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol.
What is the SMILES notation for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol?
The canonical SMILES for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol is CCCCCCCOCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COCCCCO.
What is the InChIKey of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol?
The InChIKey is XQHPOEQJMYJNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F12O3/c1-2-3-4-5-7-10-33-12-14(20,21)16(24,25)18(28,29)19(30,31)17(26,27)15(22,23)13-34-11-8-6-9-32/h32H,2-13H2,1H3.
What are the key properties of 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol?
4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol has a molecular weight of 532.41 g/mol, XLogP of 6.57, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-heptoxyoctoxy)butan-1-ol is sourced from PubChem (CID 121403378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).