dibenzyl 9-(fluorooxymethyl)heptadecanedioate

C32H45FO5 — CID 145422046

IUPACdibenzyl 9-(fluorooxymethyl)heptadecanedioate
SMILESO=C(CCCCCCCC(CCCCCCCC(=O)OCc1ccccc1)COF)OCc1ccccc1
InChIInChI=1S/C32H45FO5/c33-38-27-30(21-9-3-1-5-15-23-31(34)36-25-28-17-11-7-12-18-28)22-10-4-2-6-16-24-32(35)37-26-29-19-13-8-14-20-29/h7-8,11-14,17-20,30H,1-6,9-10,15-16,21-27H2
InChIKeyMDNQNFASYKUXIJ-UHFFFAOYSA-N
MW528.71 g/mol
LogP8.45
Rot. Bonds22

About dibenzyl 9-(fluorooxymethyl)heptadecanedioate

dibenzyl 9-(fluorooxymethyl)heptadecanedioate (PubChem CID 145422046) has the molecular formula C32H45FO5 and a molecular weight of 528.71 g/mol. Its IUPAC name is dibenzyl 9-(fluorooxymethyl)heptadecanedioate.

Molecular Properties

Compound Namedibenzyl 9-(fluorooxymethyl)heptadecanedioate
PubChem CID145422046
Molecular FormulaC32H45FO5
Molecular Weight528.71 g/mol
Exact Mass528.33
IUPAC Namedibenzyl 9-(fluorooxymethyl)heptadecanedioate
SMILESO=C(CCCCCCCC(CCCCCCCC(=O)OCc1ccccc1)COF)OCc1ccccc1
InChIInChI=1S/C32H45FO5/c33-38-27-30(21-9-3-1-5-15-23-31(34)36-25-28-17-11-7-12-18-28)22-10-4-2-6-16-24-32(35)37-26-29-19-13-8-14-20-29/h7-8,11-14,17-20,30H,1-6,9-10,15-16,21-27H2
InChIKeyMDNQNFASYKUXIJ-UHFFFAOYSA-N
XLogP8.45
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 10-[[tert-butyl(dimethyl)silyl]oxymethyl]icosanoate
CID 142613828
benzyl 6-aminohexanoate;hydrochloride
CID 67401791
benzyl 16-chloro-16-oxohexadecanoate
CID 131724893
benzyl heptadecanoate
CID 522569
benzyl 12-oxotridecanoate
CID 21035822
benzyl 12-methoxyoctadecanoate
CID 174381311
benzyl 5-hydroxypentanoate
CID 19788674
benzyl 8-chloro-6-hydroxyoctanoate
CID 175414251
benzyl 6-hydroxydecanoate
CID 154601453
1-O-benzyl 12-O-carbamoyl dodecanedioate
CID 159562701

Frequently Asked Questions

What is the IUPAC name of dibenzyl 9-(fluorooxymethyl)heptadecanedioate?
The IUPAC name of dibenzyl 9-(fluorooxymethyl)heptadecanedioate (CID 145422046) is dibenzyl 9-(fluorooxymethyl)heptadecanedioate.
What is the SMILES notation for dibenzyl 9-(fluorooxymethyl)heptadecanedioate?
The canonical SMILES for dibenzyl 9-(fluorooxymethyl)heptadecanedioate is O=C(CCCCCCCC(CCCCCCCC(=O)OCc1ccccc1)COF)OCc1ccccc1.
What is the InChIKey of dibenzyl 9-(fluorooxymethyl)heptadecanedioate?
The InChIKey is MDNQNFASYKUXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45FO5/c33-38-27-30(21-9-3-1-5-15-23-31(34)36-25-28-17-11-7-12-18-28)22-10-4-2-6-16-24-32(35)37-26-29-19-13-8-14-20-29/h7-8,11-14,17-20,30H,1-6,9-10,15-16,21-27H2.
What are the key properties of dibenzyl 9-(fluorooxymethyl)heptadecanedioate?
dibenzyl 9-(fluorooxymethyl)heptadecanedioate has a molecular weight of 528.71 g/mol, XLogP of 8.45, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 9-(fluorooxymethyl)heptadecanedioate is sourced from PubChem (CID 145422046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).