tridecyl 9H-fluorene-9-carboxylate

C27H36O2 — CID 91724184

IUPACtridecyl 9H-fluorene-9-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H36O2/c1-2-3-4-5-6-7-8-9-10-11-16-21-29-27(28)26-24-19-14-12-17-22(24)23-18-13-15-20-25(23)26/h12-15,17-20,26H,2-11,16,21H2,1H3
InChIKeyPBSHVWRIKCGEJA-UHFFFAOYSA-N
MW392.58 g/mol
LogP7.65
Rot. Bonds13

About tridecyl 9H-fluorene-9-carboxylate

tridecyl 9H-fluorene-9-carboxylate (PubChem CID 91724184) has the molecular formula C27H36O2 and a molecular weight of 392.58 g/mol. Its IUPAC name is tridecyl 9H-fluorene-9-carboxylate.

Molecular Properties

Compound Nametridecyl 9H-fluorene-9-carboxylate
PubChem CID91724184
Molecular FormulaC27H36O2
Molecular Weight392.58 g/mol
Exact Mass392.27
IUPAC Nametridecyl 9H-fluorene-9-carboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H36O2/c1-2-3-4-5-6-7-8-9-10-11-16-21-29-27(28)26-24-19-14-12-17-22(24)23-18-13-15-20-25(23)26/h12-15,17-20,26H,2-11,16,21H2,1H3
InChIKeyPBSHVWRIKCGEJA-UHFFFAOYSA-N
XLogP7.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Phenethyl phenylacetate
CID 7601
4-Biphenylylacetic acid ethyl ester
CID 26436
Rhodinyl phenylacetate
CID 23623724
Santalol, benzeneacetate
CID 73557527
9-Carboxyfluorene
CID 74809
(+-)-Cicloprofen
CID 37589
1H-Indene-1-carboxylic acid, 2,3-dihydro-
CID 85728
(-)-Menthyl phenylacetate
CID 9993505
Fluorene-9-acetic acid
CID 94852
Benzeneacetic acid, alpha-ethyl-, ethyl ester
CID 97713
9,9-Fluorenedipropionic acid, diethyl ester
CID 33767
Ethyl diphenylacetate
CID 226748

Frequently Asked Questions

What is the IUPAC name of tridecyl 9H-fluorene-9-carboxylate?
The IUPAC name of tridecyl 9H-fluorene-9-carboxylate (CID 91724184) is tridecyl 9H-fluorene-9-carboxylate.
What is the SMILES notation for tridecyl 9H-fluorene-9-carboxylate?
The canonical SMILES for tridecyl 9H-fluorene-9-carboxylate is CCCCCCCCCCCCCOC(=O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of tridecyl 9H-fluorene-9-carboxylate?
The InChIKey is PBSHVWRIKCGEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O2/c1-2-3-4-5-6-7-8-9-10-11-16-21-29-27(28)26-24-19-14-12-17-22(24)23-18-13-15-20-25(23)26/h12-15,17-20,26H,2-11,16,21H2,1H3.
What are the key properties of tridecyl 9H-fluorene-9-carboxylate?
tridecyl 9H-fluorene-9-carboxylate has a molecular weight of 392.58 g/mol, XLogP of 7.65, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tridecyl 9H-fluorene-9-carboxylate is sourced from PubChem (CID 91724184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).