bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate

C21H25ClO4 — CID 22751524

IUPACbicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC(C)(O)Oc1ccc(Cl)cc1.c1cc2ccc1=2
InChIInChI=1S/C15H21ClO4.C6H4/c1-11(2)10-14(17)19-9-8-15(3,18)20-13-6-4-12(16)5-7-13;1-2-6-4-3-5(1)6/h4-7,11,18H,8-10H2,1-3H3;1-4H
InChIKeyIWSGHVYBERMTSH-UHFFFAOYSA-N
MW376.88 g/mol
LogP4.69
Rot. Bonds7

About bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate

bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate (PubChem CID 22751524) has the molecular formula C21H25ClO4 and a molecular weight of 376.88 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate
PubChem CID22751524
Molecular FormulaC21H25ClO4
Molecular Weight376.88 g/mol
Exact Mass376.14
IUPAC Namebicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate
SMILESCC(C)CC(=O)OCCC(C)(O)Oc1ccc(Cl)cc1.c1cc2ccc1=2
InChIInChI=1S/C15H21ClO4.C6H4/c1-11(2)10-14(17)19-9-8-15(3,18)20-13-6-4-12(16)5-7-13;1-2-6-4-3-5(1)6/h4-7,11,18H,8-10H2,1-3H3;1-4H
InChIKeyIWSGHVYBERMTSH-UHFFFAOYSA-N
XLogP4.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.88
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate?
The IUPAC name of bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate (CID 22751524) is bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate.
What is the SMILES notation for bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate?
The canonical SMILES for bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate is CC(C)CC(=O)OCCC(C)(O)Oc1ccc(Cl)cc1.c1cc2ccc1=2.
What is the InChIKey of bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate?
The InChIKey is IWSGHVYBERMTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO4.C6H4/c1-11(2)10-14(17)19-9-8-15(3,18)20-13-6-4-12(16)5-7-13;1-2-6-4-3-5(1)6/h4-7,11,18H,8-10H2,1-3H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate?
bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate has a molecular weight of 376.88 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1(4),2,5-triene;[3-(4-chlorophenoxy)-3-hydroxybutyl] 3-methylbutanoate is sourced from PubChem (CID 22751524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).