1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione

C23H29F11O6 — CID 159146122

IUPAC1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione
SMILESC=CCC(CC=C)(CCC(=O)COCC(F)(F)OC(C)(F)F)CCC(=O)COCC(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C23H29F11O6/c1-4-8-19(9-5-2,10-6-16(35)12-37-14-20(26,27)39-18(3,24)25)11-7-17(36)13-38-15-21(28,29)40-23(33,34)22(30,31)32/h4-5H,1-2,6-15H2,3H3
InChIKeySHGVOTJLOFIZRY-UHFFFAOYSA-N
MW610.46 g/mol
LogP6.84
Rot. Bonds22

About 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione

1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione (PubChem CID 159146122) has the molecular formula C23H29F11O6 and a molecular weight of 610.46 g/mol. Its IUPAC name is 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione.

Molecular Properties

Compound Name1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione
PubChem CID159146122
Molecular FormulaC23H29F11O6
Molecular Weight610.46 g/mol
Exact Mass610.18
IUPAC Name1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione
SMILESC=CCC(CC=C)(CCC(=O)COCC(F)(F)OC(C)(F)F)CCC(=O)COCC(F)(F)OC(F)(F)C(F)(F)F
InChIInChI=1S/C23H29F11O6/c1-4-8-19(9-5-2,10-6-16(35)12-37-14-20(26,27)39-18(3,24)25)11-7-17(36)13-38-15-21(28,29)40-23(33,34)22(30,31)32/h4-5H,1-2,6-15H2,3H3
InChIKeySHGVOTJLOFIZRY-UHFFFAOYSA-N
XLogP6.84
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.46
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2,2-bis(prop-2-enyl)pent-4-enyl]-2-(2-ethoxy-1,1-difluoroethoxy)-2,2-difluoroacetamide
CID 157247287
4,5,5,5-tetrafluoro-4-methylpent-1-ene
CID 58901177
[2,2-difluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexoxy)ethyl] prop-2-enoate
CID 140957950
phosphanyl 2,3-difluoro-3-methyl-2-prop-1-enylhex-5-enoate
CID 123698256
2,2-difluoro-2-[1,1,2,2-tetrafluoro-2-[1,1,2,2-tetrafluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]ethoxy]ethanol
CID 87104416
1-(1,1-difluoroethoxy)-1,1,2,2-tetrafluoro-2-(1,1,2-trifluoroethoxy)ethane
CID 131973030
(2R)-2-fluoro-2-methylpent-4-en-1-ol
CID 57283986
[2-[2-[(1,1-difluoro-2-prop-2-enoyloxyethoxy)-difluoromethoxy]-1,1,2,2-tetrafluoroethoxy]-2,2-difluoroethyl] prop-2-enoate
CID 87065443
N-[2,2-bis(prop-2-enyl)pent-4-enyl]acetamide;3,3,4,4,5,5-hexafluoro-1-(trifluoromethoxy)hexane
CID 159419758
(5,5-dimethyl-2-oxoheptyl) 2-methylprop-2-enoate
CID 87641053
1-(2,2,3,3-tetrafluoropropoxy)hexan-2-one
CID 103473659
CID 58536587
CID 58536587

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione?
The IUPAC name of 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione (CID 159146122) is 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione.
What is the SMILES notation for 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione?
The canonical SMILES for 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione is C=CCC(CC=C)(CCC(=O)COCC(F)(F)OC(C)(F)F)CCC(=O)COCC(F)(F)OC(F)(F)C(F)(F)F.
What is the InChIKey of 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione?
The InChIKey is SHGVOTJLOFIZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F11O6/c1-4-8-19(9-5-2,10-6-16(35)12-37-14-20(26,27)39-18(3,24)25)11-7-17(36)13-38-15-21(28,29)40-23(33,34)22(30,31)32/h4-5H,1-2,6-15H2,3H3.
What are the key properties of 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione?
1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione has a molecular weight of 610.46 g/mol, XLogP of 6.84, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-difluoroethoxy)-2,2-difluoroethoxy]-9-[2,2-difluoro-2-(1,1,2,2,2-pentafluoroethoxy)ethoxy]-5,5-bis(prop-2-enyl)nonane-2,8-dione is sourced from PubChem (CID 159146122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).