1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate

C15H12F16O3 — CID 175114113

IUPAC1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate
SMILESCCC(O)OC(=O)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C15H12F16O3/c1-3-6(32)34-7(33)4-5-9(17,18)11(21,22)13(25,26)14(27,28)12(23,24)10(19,20)8(2,16)15(29,30)31/h4-6,32H,3H2,1-2H3
InChIKeyLYCXIVUZIMVUCI-UHFFFAOYSA-N
MW544.23 g/mol
LogP5.92
Rot. Bonds10

About 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate

1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate (PubChem CID 175114113) has the molecular formula C15H12F16O3 and a molecular weight of 544.23 g/mol. Its IUPAC name is 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate.

Molecular Properties

Compound Name1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate
PubChem CID175114113
Molecular FormulaC15H12F16O3
Molecular Weight544.23 g/mol
Exact Mass544.05
IUPAC Name1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate
SMILESCCC(O)OC(=O)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F
InChIInChI=1S/C15H12F16O3/c1-3-6(32)34-7(33)4-5-9(17,18)11(21,22)13(25,26)14(27,28)12(23,24)10(19,20)8(2,16)15(29,30)31/h4-6,32H,3H2,1-2H3
InChIKeyLYCXIVUZIMVUCI-UHFFFAOYSA-N
XLogP5.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.23
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate?
The IUPAC name of 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate (CID 175114113) is 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate.
What is the SMILES notation for 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate?
The canonical SMILES for 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate is CCC(O)OC(=O)C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(C)(F)C(F)(F)F.
What is the InChIKey of 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate?
The InChIKey is LYCXIVUZIMVUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F16O3/c1-3-6(32)34-7(33)4-5-9(17,18)11(21,22)13(25,26)14(27,28)12(23,24)10(19,20)8(2,16)15(29,30)31/h4-6,32H,3H2,1-2H3.
What are the key properties of 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate?
1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate has a molecular weight of 544.23 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl 4,4,5,5,6,6,7,7,8,8,9,9,10,11,11,11-hexadecafluoro-10-methylundec-2-enoate is sourced from PubChem (CID 175114113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).