[1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate

C23H22O4 — CID 54078688

IUPAC[1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate
SMILESCCC=CC=COCC(=O)C(OC=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H22O4/c1-2-3-4-9-14-26-15-21(25)23(27-16-24)22-19-12-7-5-10-17(19)18-11-6-8-13-20(18)22/h3-14,16,22-23H,2,15H2,1H3
InChIKeyYSIABPSZKXRQGG-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.41
Rot. Bonds9

About [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate

[1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate (PubChem CID 54078688) has the molecular formula C23H22O4 and a molecular weight of 362.43 g/mol. Its IUPAC name is [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate.

Molecular Properties

Compound Name[1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate
PubChem CID54078688
Molecular FormulaC23H22O4
Molecular Weight362.43 g/mol
Exact Mass362.15
IUPAC Name[1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate
SMILESCCC=CC=COCC(=O)C(OC=O)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C23H22O4/c1-2-3-4-9-14-26-15-21(25)23(27-16-24)22-19-12-7-5-10-17(19)18-11-6-8-13-20(18)22/h3-14,16,22-23H,2,15H2,1H3
InChIKeyYSIABPSZKXRQGG-UHFFFAOYSA-N
XLogP4.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 9H-fluorene-9-carboxylate
CID 596964
Methyl oxo(9-(3-oxobutyl)-9H-fluoren-9-yl)acetate
CID 362104
9H-Fluorene-9-carboxylic acid, hexadecyl ester
CID 91724187
9H-fluoren-9-ylmethyl 2-(9H-fluoren-9-yl)-2-formyloxyacetate
CID 21882058
9H-fluoren-9-ylmethyl 3-formyloxy-3-methylbutanoate
CID 22400685
tert-butyl 2-(9H-fluoren-9-yl)-2-formyloxyacetate
CID 23352056
Fmoc-4-carboxylic acid
CID 90873623
fluoromethyl 2-carbonochloridoyloxy-2-(9H-fluoren-9-yl)acetate
CID 140301036
[1-(9H-fluoren-9-yl)-3,3,3-trifluoro-2-oxopropyl] formate
CID 173529877
[9-(2-Fluorooxyacetyl)fluoren-9-yl]methyl formate
CID 175349023
9H-Fluorene-9-carboxylic acid, hexyl ester
CID 91724183
9H-Fluorene-9-carboxylic acid, tridecyl ester
CID 91724184

Frequently Asked Questions

What is the IUPAC name of [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate?
The IUPAC name of [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate (CID 54078688) is [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate.
What is the SMILES notation for [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate?
The canonical SMILES for [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate is CCC=CC=COCC(=O)C(OC=O)C1c2ccccc2-c2ccccc21.
What is the InChIKey of [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate?
The InChIKey is YSIABPSZKXRQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O4/c1-2-3-4-9-14-26-15-21(25)23(27-16-24)22-19-12-7-5-10-17(19)18-11-6-8-13-20(18)22/h3-14,16,22-23H,2,15H2,1H3.
What are the key properties of [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate?
[1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate has a molecular weight of 362.43 g/mol, XLogP of 4.41, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(9H-fluoren-9-yl)-3-hexa-1,3-dienoxy-2-oxopropyl] formate is sourced from PubChem (CID 54078688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).