3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate

C15H11F15O4 — CID 175111570

IUPAC3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate
SMILESCC(=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCO
InChIInChI=1S/C15H11F15O4/c1-6(8(33)34-4-2-3-31)5-7(32)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h5,31H,2-4H2,1H3
InChIKeyUWMJQFGMPYNVKE-UHFFFAOYSA-N
MW540.22 g/mol
LogP4.80
Rot. Bonds11

About 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate

3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate (PubChem CID 175111570) has the molecular formula C15H11F15O4 and a molecular weight of 540.22 g/mol. Its IUPAC name is 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate.

Molecular Properties

Compound Name3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate
PubChem CID175111570
Molecular FormulaC15H11F15O4
Molecular Weight540.22 g/mol
Exact Mass540.04
IUPAC Name3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate
SMILESCC(=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCO
InChIInChI=1S/C15H11F15O4/c1-6(8(33)34-4-2-3-31)5-7(32)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h5,31H,2-4H2,1H3
InChIKeyUWMJQFGMPYNVKE-UHFFFAOYSA-N
XLogP4.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.22
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxyethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluoro-2-methyltridec-2-enoate
CID 175231805
(Z)-4-(4-hydroxybutoxy)-3-methyl-4-oxobut-2-enoic acid
CID 174918745
azane;3-hydroxypropyl 2-methylbut-2-enoate;hydrochloride
CID 173093194
bis(2,2,3,3,4,4,4-heptafluorobutyl) (Z)-2-methylbut-2-enedioate
CID 139640341
bis(2,2,3,3,4,4,4-heptafluorobutyl) (E)-2-methylbut-2-enedioate
CID 139640383
butyl 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluoro-2-methylidenehexadecanoate
CID 175017243
3-hydroxypropyl 2-methylhex-2-enoate
CID 139671823
1-O-(4-hydroxybutyl) 6-O-(2-hydroxyethyl) (2E,4E)-2,5-dimethylhexa-2,4-dienedioate
CID 178064848
2-hydroxyethyl 2,2,3,3,4,4,5,5,5-nonafluoropentanoate
CID 13278449
2-(3-hydroxypropoxy)ethyl 2-methylbut-2-enoate
CID 91611990
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
3-hydroxypropyl 2-methylidenebutanoate
CID 54326039

Frequently Asked Questions

What is the IUPAC name of 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate?
The IUPAC name of 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate (CID 175111570) is 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate.
What is the SMILES notation for 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate?
The canonical SMILES for 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate is CC(=CC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCCO.
What is the InChIKey of 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate?
The InChIKey is UWMJQFGMPYNVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F15O4/c1-6(8(33)34-4-2-3-31)5-7(32)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)30/h5,31H,2-4H2,1H3.
What are the key properties of 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate?
3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate has a molecular weight of 540.22 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxypropyl 5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-pentadecafluoro-2-methyl-4-oxoundec-2-enoate is sourced from PubChem (CID 175111570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).