methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate

C18H28O3 — CID 58463743

IUPACmethyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate
SMILESCOC(=O)c1cc(CC(C)(C)C)ccc1OCC(C)(C)C
InChIInChI=1S/C18H28O3/c1-17(2,3)11-13-8-9-15(21-12-18(4,5)6)14(10-13)16(19)20-7/h8-10H,11-12H2,1-7H3
InChIKeyPYVXJTHTFGMXNF-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.49
Rot. Bonds4

About methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate

methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate (PubChem CID 58463743) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate
PubChem CID58463743
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate
SMILESCOC(=O)c1cc(CC(C)(C)C)ccc1OCC(C)(C)C
InChIInChI=1S/C18H28O3/c1-17(2,3)11-13-8-9-15(21-12-18(4,5)6)14(10-13)16(19)20-7/h8-10H,11-12H2,1-7H3
InChIKeyPYVXJTHTFGMXNF-UHFFFAOYSA-N
XLogP4.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-(methylaminomethyl)-2-(2,2,2-trifluoroethoxy)benzoate
CID 162679070
methyl 2-methoxy-5-[(4-methoxy-3-methoxycarbonylphenyl)methylselanylmethyl]benzoate
CID 58884067
(2S)-3-[3-methoxycarbonyl-4-(2-methoxy-2-oxoethoxy)phenyl]-2-(methylamino)propanoic acid
CID 59075740
methyl 5-acetyl-2-(2,2,2-trifluoroethoxy)benzoate
CID 155887496
methyl 5-amino-2-[(4-chlorophenyl)methoxy]benzoate
CID 65126151
methyl 5-amino-2-[(4-bromophenyl)methoxy]benzoate
CID 82824196
methyl 2-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-5-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)oxy]-3-methoxycarbonylphenyl]methyl]benzoate
CID 2748079
methyl 5-(aminooxymethyl)-2-methoxybenzoate
CID 59478628
methyl 5-amino-2-(methoxymethoxy)benzoate
CID 106955744
methyl 5-amino-2-(2-methylprop-2-enoxy)benzoate
CID 89468662
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
methyl 5-amino-2-heptoxybenzoate
CID 61306699

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate?
The IUPAC name of methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate (CID 58463743) is methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate?
The canonical SMILES for methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate is COC(=O)c1cc(CC(C)(C)C)ccc1OCC(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate?
The InChIKey is PYVXJTHTFGMXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-17(2,3)11-13-8-9-15(21-12-18(4,5)6)14(10-13)16(19)20-7/h8-10H,11-12H2,1-7H3.
What are the key properties of methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate?
methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate has a molecular weight of 292.42 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropoxy)-5-(2,2-dimethylpropyl)benzoate is sourced from PubChem (CID 58463743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).