4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one

C21H24O4 — CID 146215871

IUPAC4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one
SMILESCCCCCCc1ccc(-c2ccc(C3COC(=O)O3)cc2O)cc1
InChIInChI=1S/C21H24O4/c1-2-3-4-5-6-15-7-9-16(10-8-15)18-12-11-17(13-19(18)22)20-14-24-21(23)25-20/h7-13,20,22H,2-6,14H2,1H3
InChIKeyMDBHUWWLTVXMPA-UHFFFAOYSA-N
MW340.42 g/mol
LogP5.39
Rot. Bonds7

About 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one

4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one (PubChem CID 146215871) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one
PubChem CID146215871
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one
SMILESCCCCCCc1ccc(-c2ccc(C3COC(=O)O3)cc2O)cc1
InChIInChI=1S/C21H24O4/c1-2-3-4-5-6-15-7-9-16(10-8-15)18-12-11-17(13-19(18)22)20-14-24-21(23)25-20/h7-13,20,22H,2-6,14H2,1H3
InChIKeyMDBHUWWLTVXMPA-UHFFFAOYSA-N
XLogP5.39
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.42
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one (CID 146215871) is 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one is CCCCCCc1ccc(-c2ccc(C3COC(=O)O3)cc2O)cc1.
What is the InChIKey of 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one?
The InChIKey is MDBHUWWLTVXMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-2-3-4-5-6-15-7-9-16(10-8-15)18-12-11-17(13-19(18)22)20-14-24-21(23)25-20/h7-13,20,22H,2-6,14H2,1H3.
What are the key properties of 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one?
4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one has a molecular weight of 340.42 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hexylphenyl)-3-hydroxyphenyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 146215871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).