9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate

C39H46O8 — CID 158051844

IUPAC9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate
SMILESCCC(=O)C(CC(=O)CCC(=O)COCCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1
InChIInChI=1S/C39H46O8/c1-2-38(42)30(25-29-11-4-3-5-12-29)26-31(40)18-19-32(41)27-46-24-23-45-22-21-44-20-10-17-39(43)47-28-37-35-15-8-6-13-33(35)34-14-7-9-16-36(34)37/h3-9,11-16,30,37H,2,10,17-28H2,1H3
InChIKeyYKWVNQXIPGHUFR-UHFFFAOYSA-N
MW642.79 g/mol
LogP6.32
Rot. Bonds23

About 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate

9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate (PubChem CID 158051844) has the molecular formula C39H46O8 and a molecular weight of 642.79 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate
PubChem CID158051844
Molecular FormulaC39H46O8
Molecular Weight642.79 g/mol
Exact Mass642.32
IUPAC Name9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate
SMILESCCC(=O)C(CC(=O)CCC(=O)COCCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1
InChIInChI=1S/C39H46O8/c1-2-38(42)30(25-29-11-4-3-5-12-29)26-31(40)18-19-32(41)27-46-24-23-45-22-21-44-20-10-17-39(43)47-28-37-35-15-8-6-13-33(35)34-14-7-9-16-36(34)37/h3-9,11-16,30,37H,2,10,17-28H2,1H3
InChIKeyYKWVNQXIPGHUFR-UHFFFAOYSA-N
XLogP6.32
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 4-[2-(2-methoxy-2-oxoethoxy)ethoxy]butanoate
CID 58238692
2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethyl 2-bromo-2-methylpropanoate
CID 159835092
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(9H-fluoren-9-ylmethoxy)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 175828147
22-(9H-fluoren-9-ylmethoxy)-8,15,22-trioxodocosanoic acid
CID 149410071
(2R)-2-[(4-benzoylphenyl)methyl]-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 161419154
2-amino-4-(9H-fluoren-9-ylmethoxy)-4-oxobutanoic acid
CID 14559129
9H-fluoren-9-ylmethyl 7-methyloctanoate
CID 167509149
9H-fluoren-9-ylmethyl 2-phenylacetate
CID 90913061
[9-(9H-fluoren-9-yl)-2,2-bis(methoxyperoxyperoxyperoxyperoxyperoxyperoxymethyl)-4,8-dioxononyl] 7-benzyl-5,8,11-trioxododecanoate
CID 167633288
2-[[4-(9H-fluoren-9-ylmethoxy)-4-oxobutyl]-propanoylamino]acetic acid
CID 59806874
(2R)-4-(9H-fluoren-9-ylmethoxy)-2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methyl]-4-oxobutanoic acid
CID 161016208
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate (CID 158051844) is 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate is CCC(=O)C(CC(=O)CCC(=O)COCCOCCOCCCC(=O)OCC1c2ccccc2-c2ccccc21)Cc1ccccc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate?
The InChIKey is YKWVNQXIPGHUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O8/c1-2-38(42)30(25-29-11-4-3-5-12-29)26-31(40)18-19-32(41)27-46-24-23-45-22-21-44-20-10-17-39(43)47-28-37-35-15-8-6-13-33(35)34-14-7-9-16-36(34)37/h3-9,11-16,30,37H,2,10,17-28H2,1H3.
What are the key properties of 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate?
9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate has a molecular weight of 642.79 g/mol, XLogP of 6.32, 23 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-[2-[2-(7-benzyl-2,5,8-trioxodecoxy)ethoxy]ethoxy]butanoate is sourced from PubChem (CID 158051844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).