methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate

C22H28O6 — CID 118619147

IUPACmethyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate
SMILESCOCOc1cc(C(=O)OC)ccc1-c1c(C)cc(OC)cc1CC(C)(C)O
InChIInChI=1S/C22H28O6/c1-14-9-17(26-5)10-16(12-22(2,3)24)20(14)18-8-7-15(21(23)27-6)11-19(18)28-13-25-4/h7-11,24H,12-13H2,1-6H3
InChIKeyRRIZCTHOWUSNIW-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.75
Rot. Bonds8

About methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate

methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate (PubChem CID 118619147) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate
PubChem CID118619147
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Namemethyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate
SMILESCOCOc1cc(C(=O)OC)ccc1-c1c(C)cc(OC)cc1CC(C)(C)O
InChIInChI=1S/C22H28O6/c1-14-9-17(26-5)10-16(12-22(2,3)24)20(14)18-8-7-15(21(23)27-6)11-19(18)28-13-25-4/h7-11,24H,12-13H2,1-6H3
InChIKeyRRIZCTHOWUSNIW-UHFFFAOYSA-N
XLogP3.75
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate with MolForge

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Related Compounds

methyl 4-formyl-3-[4-(methoxymethoxy)-2,6-dimethylphenyl]benzoate
CID 59342554
methyl 4-[2-fluoro-6-(methoxymethoxy)phenyl]benzoate
CID 90379297
methyl 2,4-bis(methoxymethoxy)-6-methylbenzoate
CID 59467126
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
methyl 2-bromo-3-cyclohexyl-1H-indole-6-carboxylate;methyl 3-cyclohexyl-2-[4-methoxy-2-(methoxymethoxy)phenyl]-1H-indole-6-carboxylate
CID 157186715
ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane
CID 158776838
methyl 3-[(2-hydroxy-2-methylpropyl)amino]-4-methylbenzoate
CID 22287213
methyl 3-[(2E,6E,10E,14R)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trienyl]-4-(methoxymethoxy)benzoate
CID 52912705
methyl 2-[3,5-bis(methoxymethoxy)-2-(4-methoxyphenyl)phenyl]acetate
CID 23147496
3,4-bis(methoxymethoxy)benzoic acid
CID 10421835
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-fluoro-4-(methoxymethoxy)-5-methylbenzoate
CID 58629751

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate?
The IUPAC name of methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate (CID 118619147) is methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate.
What is the SMILES notation for methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate?
The canonical SMILES for methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate is COCOc1cc(C(=O)OC)ccc1-c1c(C)cc(OC)cc1CC(C)(C)O.
What is the InChIKey of methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate?
The InChIKey is RRIZCTHOWUSNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O6/c1-14-9-17(26-5)10-16(12-22(2,3)24)20(14)18-8-7-15(21(23)27-6)11-19(18)28-13-25-4/h7-11,24H,12-13H2,1-6H3.
What are the key properties of methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate?
methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate has a molecular weight of 388.46 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-hydroxy-2-methylpropyl)-4-methoxy-6-methylphenyl]-3-(methoxymethoxy)benzoate is sourced from PubChem (CID 118619147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).