3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol

C38H27F51O4 — CID 102262025

About 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol

3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol (PubChem CID 102262025) has the molecular formula C38H27F51O4 and a molecular weight of 1516.53 g/mol. Its IUPAC name is 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol.

Molecular Properties

• Compound Name: 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol
• PubChem CID: 102262025
• Molecular Formula: C38H27F51O4
• Molecular Weight: 1516.53 g/mol
• Exact Mass: 1516.11
• IUPAC Name: 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol
• SMILES: OCC(COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C38H27F51O4/c39-15(40,18(45,46)21(51,52)24(57,58)27(63,64)30(69,70)33(75,76)36(81,82)83)4-1-7-91-11-14(10-90,12-92-8-2-5-16(41,42)19(47,48)22(53,54)25(59,60)28(65,66)31(71,72)34(77,78)37(84,85)86)13-93-9-3-6-17(43,44)20(49,50)23(55,56)26(61,62)29(67,68)32(73,74)35(79,80)38(87,88)89/h90H,1-13H2
• InChIKey: NUFUKZWFEWIWFL-UHFFFAOYSA-N
• XLogP: 18.38
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1516.53
LogP ≤ 5	18.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol?

The IUPAC name of 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol (CID 102262025) is 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol.

What is the SMILES notation for 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol?

The canonical SMILES for 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol is OCC(COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol?

The InChIKey is NUFUKZWFEWIWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27F51O4/c39-15(40,18(45,46)21(51,52)24(57,58)27(63,64)30(69,70)33(75,76)36(81,82)83)4-1-7-91-11-14(10-90,12-92-8-2-5-16(41,42)19(47,48)22(53,54)25(59,60)28(65,66)31(71,72)34(77,78)37(84,85)86)13-93-9-3-6-17(43,44)20(49,50)23(55,56)26(61,62)29(67,68)32(73,74)35(79,80)38(87,88)89/h90H,1-13H2.

What are the key properties of 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol?

3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol has a molecular weight of 1516.53 g/mol, XLogP of 18.38, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxy)-2,2-bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecoxymethyl)propan-1-ol is sourced from PubChem (CID 102262025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).