[1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate

C57H104F2O6 — CID 177137597

IUPAC[1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(F)C(=O)OCC1(C)CC2CC(C)(COC=O)CC(COC(=O)C(F)C(CCCCCCCCC)CCCCCCCCC)(C2)C1
InChIInChI=1S/C57H104F2O6/c1-7-11-15-19-23-27-31-35-49(36-32-28-24-20-16-12-8-2)51(58)53(61)64-45-56(6)40-48-39-55(5,44-63-47-60)42-57(41-48,43-56)46-65-54(62)52(59)50(37-33-29-25-21-17-13-9-3)38-34-30-26-22-18-14-10-4/h47-52H,7-46H2,1-6H3
InChIKeyLXOLRNMLYHHYHJ-UHFFFAOYSA-N
MW923.45 g/mol
LogP17.31
Rot. Bonds43

About [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate

[1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate (PubChem CID 177137597) has the molecular formula C57H104F2O6 and a molecular weight of 923.45 g/mol. Its IUPAC name is [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate.

Molecular Properties

Compound Name[1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate
PubChem CID177137597
Molecular FormulaC57H104F2O6
Molecular Weight923.45 g/mol
Exact Mass922.78
IUPAC Name[1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate
SMILESCCCCCCCCCC(CCCCCCCCC)C(F)C(=O)OCC1(C)CC2CC(C)(COC=O)CC(COC(=O)C(F)C(CCCCCCCCC)CCCCCCCCC)(C2)C1
InChIInChI=1S/C57H104F2O6/c1-7-11-15-19-23-27-31-35-49(36-32-28-24-20-16-12-8-2)51(58)53(61)64-45-56(6)40-48-39-55(5,44-63-47-60)42-57(41-48,43-56)46-65-54(62)52(59)50(37-33-29-25-21-17-13-9-3)38-34-30-26-22-18-14-10-4/h47-52H,7-46H2,1-6H3
InChIKeyLXOLRNMLYHHYHJ-UHFFFAOYSA-N
XLogP17.31
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds43
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500923.45
LogP ≤ 517.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate with MolForge

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Related Compounds

2-[butyl(methyl)amino]ethanol;[7-(formyloxymethyl)-3,7-dimethyl-1-(3-nonyldodecanoyloxymethyl)-3-bicyclo[3.3.1]nonanyl]methyl 3-nonyldodecanoate
CID 177137480
[6-[4-(diethylamino)butanoyloxymethyl]-1-(3-pentyloctanoyloxymethyl)-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-pentyloctanoate
CID 177137636
formyloxymethyl 2-pentylheptanoate
CID 166690820
[4-[4-[(2R)-2-fluorooctanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluorooctanoate
CID 56616838
2-fluorododecanoyl 2-fluorododecaneperoxoate
CID 175410514
4-O-(1-adamantylmethyl) 1-O-decyl (E)-but-2-enedioate
CID 91715193
4-O-(1-adamantylmethyl) 1-O-dodecyl (E)-but-2-enedioate
CID 91715181
(2S)-2-fluorohexadecanal
CID 134857256
methyl (2R)-2-fluorodecanoate
CID 11333185
methyl 2-fluorododecanoate
CID 86171800
ethyl (2R)-2-fluoroheptanoate
CID 102068873
[6-[4-(diethylamino)butanoyloxymethyl]-1-[(3-fluoro-3-pentyloctanoyl)oxymethyl]-3-tricyclo[4.3.1.13,8]undecanyl]methyl 3-fluoro-3-pentyloctanoate
CID 178085132

Frequently Asked Questions

What is the IUPAC name of [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate?
The IUPAC name of [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate (CID 177137597) is [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate.
What is the SMILES notation for [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate?
The canonical SMILES for [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate is CCCCCCCCCC(CCCCCCCCC)C(F)C(=O)OCC1(C)CC2CC(C)(COC=O)CC(COC(=O)C(F)C(CCCCCCCCC)CCCCCCCCC)(C2)C1.
What is the InChIKey of [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate?
The InChIKey is LXOLRNMLYHHYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H104F2O6/c1-7-11-15-19-23-27-31-35-49(36-32-28-24-20-16-12-8-2)51(58)53(61)64-45-56(6)40-48-39-55(5,44-63-47-60)42-57(41-48,43-56)46-65-54(62)52(59)50(37-33-29-25-21-17-13-9-3)38-34-30-26-22-18-14-10-4/h47-52H,7-46H2,1-6H3.
What are the key properties of [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate?
[1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate has a molecular weight of 923.45 g/mol, XLogP of 17.31, 43 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-fluoro-3-nonyldodecanoyl)oxymethyl]-7-(formyloxymethyl)-3,7-dimethyl-3-bicyclo[3.3.1]nonanyl]methyl 2-fluoro-3-nonyldodecanoate is sourced from PubChem (CID 177137597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).