hexyl 9H-fluorene-9-carboxylate

C20H22O2 — CID 91724183

IUPAChexyl 9H-fluorene-9-carboxylate
SMILESCCCCCCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H22O2/c1-2-3-4-9-14-22-20(21)19-17-12-7-5-10-15(17)16-11-6-8-13-18(16)19/h5-8,10-13,19H,2-4,9,14H2,1H3
InChIKeyHOXNWWCBJKARBH-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.92
Rot. Bonds6

About hexyl 9H-fluorene-9-carboxylate

hexyl 9H-fluorene-9-carboxylate (PubChem CID 91724183) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is hexyl 9H-fluorene-9-carboxylate.

Molecular Properties

Compound Namehexyl 9H-fluorene-9-carboxylate
PubChem CID91724183
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Namehexyl 9H-fluorene-9-carboxylate
SMILESCCCCCCOC(=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C20H22O2/c1-2-3-4-9-14-22-20(21)19-17-12-7-5-10-15(17)16-11-6-8-13-18(16)19/h5-8,10-13,19H,2-4,9,14H2,1H3
InChIKeyHOXNWWCBJKARBH-UHFFFAOYSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.92
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
alpha-Naphthaleneacetic acid, ethyl ester
CID 62428
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767
4-Biphenylylacetic acid ethyl ester
CID 26436
Isobornyl phenylacetate
CID 3656473
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

Frequently Asked Questions

What is the IUPAC name of hexyl 9H-fluorene-9-carboxylate?
The IUPAC name of hexyl 9H-fluorene-9-carboxylate (CID 91724183) is hexyl 9H-fluorene-9-carboxylate.
What is the SMILES notation for hexyl 9H-fluorene-9-carboxylate?
The canonical SMILES for hexyl 9H-fluorene-9-carboxylate is CCCCCCOC(=O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of hexyl 9H-fluorene-9-carboxylate?
The InChIKey is HOXNWWCBJKARBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-2-3-4-9-14-22-20(21)19-17-12-7-5-10-15(17)16-11-6-8-13-18(16)19/h5-8,10-13,19H,2-4,9,14H2,1H3.
What are the key properties of hexyl 9H-fluorene-9-carboxylate?
hexyl 9H-fluorene-9-carboxylate has a molecular weight of 294.39 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 9H-fluorene-9-carboxylate is sourced from PubChem (CID 91724183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).