bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate

C40H42O4 — CID 71142808

IUPACbis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate
SMILESCC(C)(CCCCCC(=O)OCC1c2ccccc2-c2ccccc21)CCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H42O4/c1-40(2,25-23-39(42)44-27-37-34-20-11-7-16-30(34)31-17-8-12-21-35(31)37)24-13-3-4-22-38(41)43-26-36-32-18-9-5-14-28(32)29-15-6-10-19-33(29)36/h5-12,14-21,36-37H,3-4,13,22-27H2,1-2H3
InChIKeyWRTKJCYKTRXXDK-UHFFFAOYSA-N
MW586.77 g/mol
LogP9.45
Rot. Bonds13

About bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate

bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate (PubChem CID 71142808) has the molecular formula C40H42O4 and a molecular weight of 586.77 g/mol. Its IUPAC name is bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate.

Molecular Properties

Compound Namebis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate
PubChem CID71142808
Molecular FormulaC40H42O4
Molecular Weight586.77 g/mol
Exact Mass586.31
IUPAC Namebis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate
SMILESCC(C)(CCCCCC(=O)OCC1c2ccccc2-c2ccccc21)CCC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H42O4/c1-40(2,25-23-39(42)44-27-37-34-20-11-7-16-30(34)31-17-8-12-21-35(31)37)24-13-3-4-22-38(41)43-26-36-32-18-9-5-14-28(32)29-15-6-10-19-33(29)36/h5-12,14-21,36-37H,3-4,13,22-27H2,1-2H3
InChIKeyWRTKJCYKTRXXDK-UHFFFAOYSA-N
XLogP9.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.77
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-O-amino 1-O-(9H-fluoren-9-ylmethyl) heptanedioate
CID 175239648
9H-fluoren-9-ylmethyl 7-methyloctanoate
CID 167509149
22-(9H-fluoren-9-ylmethoxy)-8,15,22-trioxodocosanoic acid
CID 149410071
2-[4-(9H-fluoren-9-ylmethoxy)-4-oxobutoxy]ethyl 2-bromo-2-methylpropanoate
CID 159835092
2-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-7-[(2-methylpropan-2-yl)oxy]-7-oxoheptanoic acid
CID 71435354
CID 23573686
CID 23573686
9H-fluoren-9-ylmethyl 4,4-dimethyl-3-oxopentanoate
CID 59055681
9H-fluoren-9-ylmethyl 2-bromoacetate
CID 86059891
9H-fluoren-9-ylmethyl 4-[2-(2-methoxy-2-oxoethoxy)ethoxy]butanoate
CID 58238692
9H-fluoren-9-ylmethyl 2-aminoacetate
CID 5185129
9H-fluoren-9-ylmethyl 2-amino-2-methylpropanoate
CID 59446298
ethyl 5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 157220460

Frequently Asked Questions

What is the IUPAC name of bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate?
The IUPAC name of bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate (CID 71142808) is bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate.
What is the SMILES notation for bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate?
The canonical SMILES for bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate is CC(C)(CCCCCC(=O)OCC1c2ccccc2-c2ccccc21)CCC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate?
The InChIKey is WRTKJCYKTRXXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42O4/c1-40(2,25-23-39(42)44-27-37-34-20-11-7-16-30(34)31-17-8-12-21-35(31)37)24-13-3-4-22-38(41)43-26-36-32-18-9-5-14-28(32)29-15-6-10-19-33(29)36/h5-12,14-21,36-37H,3-4,13,22-27H2,1-2H3.
What are the key properties of bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate?
bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate has a molecular weight of 586.77 g/mol, XLogP of 9.45, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9H-fluoren-9-ylmethyl) 4,4-dimethyldecanedioate is sourced from PubChem (CID 71142808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).