ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane

C13H20O4 — CID 158776838

IUPACethyl 3-(methoxymethoxy)-4-methylbenzoate;methane
SMILESC.CCOC(=O)c1ccc(C)c(OCOC)c1
InChIInChI=1S/C12H16O4.CH4/c1-4-15-12(13)10-6-5-9(2)11(7-10)16-8-14-3;/h5-7H,4,8H2,1-3H3;1H4
InChIKeyIQOOCFYTVNOLJT-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.79
Rot. Bonds5

About ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane

ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane (PubChem CID 158776838) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane.

Molecular Properties

Compound Nameethyl 3-(methoxymethoxy)-4-methylbenzoate;methane
PubChem CID158776838
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 3-(methoxymethoxy)-4-methylbenzoate;methane
SMILESC.CCOC(=O)c1ccc(C)c(OCOC)c1
InChIInChI=1S/C12H16O4.CH4/c1-4-15-12(13)10-6-5-9(2)11(7-10)16-8-14-3;/h5-7H,4,8H2,1-3H3;1H4
InChIKeyIQOOCFYTVNOLJT-UHFFFAOYSA-N
XLogP2.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(difluoromethoxy)-4-methylbenzoate
CID 153338656
ethyl 3,4-diethoxybenzoate
CID 586407
3-(methoxymethoxy)-4-methylaniline
CID 65365143
ethyl 4-(2-methoxyethoxy)-3-propoxybenzoate
CID 121423908
(5-ethoxycarbonyl-2-methylphenyl)boronic acid
CID 130058683
ethyl 3-bromo-4-(2-methoxyethoxy)benzoate
CID 11839084
ethyl 3,4-bis(ethoxycarbonyloxy)benzoate
CID 166550194
diethyl 2-hydroperoxybenzene-1,4-dicarboxylate
CID 174358590
ethyl 3,4-bis(1-methoxyethoxy)benzoate
CID 68655330
amino 3-methoxy-4-methylbenzoate
CID 175307316
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 4-[2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane?
The IUPAC name of ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane (CID 158776838) is ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane.
What is the SMILES notation for ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane?
The canonical SMILES for ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane is C.CCOC(=O)c1ccc(C)c(OCOC)c1.
What is the InChIKey of ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane?
The InChIKey is IQOOCFYTVNOLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4.CH4/c1-4-15-12(13)10-6-5-9(2)11(7-10)16-8-14-3;/h5-7H,4,8H2,1-3H3;1H4.
What are the key properties of ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane?
ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane has a molecular weight of 240.30 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(methoxymethoxy)-4-methylbenzoate;methane is sourced from PubChem (CID 158776838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).