dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate

C31H38O4 — CID 175127234

IUPACdicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate
SMILESO=C(OC1CCCCC1)C(CCCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCC1
InChIInChI=1S/C31H38O4/c32-30(34-22-12-3-1-4-13-22)29(31(33)35-23-14-5-2-6-15-23)21-11-20-28-26-18-9-7-16-24(26)25-17-8-10-19-27(25)28/h7-10,16-19,22-23,28-29H,1-6,11-15,20-21H2
InChIKeyXLMBGBJVXAWYGC-UHFFFAOYSA-N
MW474.64 g/mol
LogP7.34
Rot. Bonds8

About dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate

dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate (PubChem CID 175127234) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate.

Molecular Properties

Compound Namedicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate
PubChem CID175127234
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Namedicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate
SMILESO=C(OC1CCCCC1)C(CCCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCC1
InChIInChI=1S/C31H38O4/c32-30(34-22-12-3-1-4-13-22)29(31(33)35-23-14-5-2-6-15-23)21-11-20-28-26-18-9-7-16-24(26)25-17-8-10-19-27(25)28/h7-10,16-19,22-23,28-29H,1-6,11-15,20-21H2
InChIKeyXLMBGBJVXAWYGC-UHFFFAOYSA-N
XLogP7.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dicyclohexyl 2-(4-phenylbutyl)propanedioate
CID 141391882
cyclohexyl (2S)-2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 151918287
cyclooctyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-phenylbutanoate
CID 146517450
dicyclohexyl 2-phenylpropanedioate
CID 130210180
cyclopentyl (2R)-3-cyclopropyl-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 122539263
cyclohexyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 7610467
cyclohexyl 4-(5H-imidazo[5,1-a]isoindol-5-yl)butanoate
CID 118690890
dicyclohexyl 2-(2-cyanoethyl)propanedioate
CID 130210162
cyclooctyl (2S)-2-amino-3-phenylpropanoate
CID 155077382
cyclodecyl (2S)-2-amino-3-phenylpropanoate
CID 166650895
9H-fluoren-9-ylmethyl cyclohexanecarboxylate
CID 22102217
10-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)decanoic acid
CID 141018797

Frequently Asked Questions

What is the IUPAC name of dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate?
The IUPAC name of dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate (CID 175127234) is dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate.
What is the SMILES notation for dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate?
The canonical SMILES for dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate is O=C(OC1CCCCC1)C(CCCC1c2ccccc2-c2ccccc21)C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate?
The InChIKey is XLMBGBJVXAWYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O4/c32-30(34-22-12-3-1-4-13-22)29(31(33)35-23-14-5-2-6-15-23)21-11-20-28-26-18-9-7-16-24(26)25-17-8-10-19-27(25)28/h7-10,16-19,22-23,28-29H,1-6,11-15,20-21H2.
What are the key properties of dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate?
dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate has a molecular weight of 474.64 g/mol, XLogP of 7.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 2-[3-(9H-fluoren-9-yl)propyl]propanedioate is sourced from PubChem (CID 175127234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).