4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid

C22H26O6 — CID 67087183

IUPAC4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid
SMILESCC1(C)OC[C@@H](COc2ccc(CCCOc3ccc(C(=O)O)cc3)cc2)O1
InChIInChI=1S/C22H26O6/c1-22(2)27-15-20(28-22)14-26-19-9-5-16(6-10-19)4-3-13-25-18-11-7-17(8-12-18)21(23)24/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyMEOKCMUMADEVLL-HXUWFJFHSA-N
MW386.44 g/mol
LogP3.93
Rot. Bonds9

About 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid

4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid (PubChem CID 67087183) has the molecular formula C22H26O6 and a molecular weight of 386.44 g/mol. Its IUPAC name is 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid
PubChem CID67087183
Molecular FormulaC22H26O6
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid
SMILESCC1(C)OC[C@@H](COc2ccc(CCCOc3ccc(C(=O)O)cc3)cc2)O1
InChIInChI=1S/C22H26O6/c1-22(2)27-15-20(28-22)14-26-19-9-5-16(6-10-19)4-3-13-25-18-11-7-17(8-12-18)21(23)24/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,24)/t20-/m1/s1
InChIKeyMEOKCMUMADEVLL-HXUWFJFHSA-N
XLogP3.93
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid with MolForge

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Related Compounds

4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 67029043
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-(4-hydroxyphenyl)methanone
CID 90480248
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 3-[4-(oxiran-2-ylmethoxy)phenyl]propanoate
CID 15034748
N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]acetamide
CID 129387400
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
1-[4-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 92852067
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]-N'-hydroxybenzenecarboximidamide
CID 123686862
2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
CID 57171526
2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]pyridine-4-carboxylic acid
CID 58477311
1-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]ethanol
CID 54150014
4-[3-(oxiran-2-ylmethoxy)propyl]benzoic acid
CID 150255724

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid?
The IUPAC name of 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid (CID 67087183) is 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid is CC1(C)OC[C@@H](COc2ccc(CCCOc3ccc(C(=O)O)cc3)cc2)O1.
What is the InChIKey of 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid?
The InChIKey is MEOKCMUMADEVLL-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26O6/c1-22(2)27-15-20(28-22)14-26-19-9-5-16(6-10-19)4-3-13-25-18-11-7-17(8-12-18)21(23)24/h5-12,20H,3-4,13-15H2,1-2H3,(H,23,24)/t20-/m1/s1.
What are the key properties of 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid?
4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid has a molecular weight of 386.44 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid is sourced from PubChem (CID 67087183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).