1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate

C19H32O3 — CID 144875458

IUPAC1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate
SMILESCCOC(=O)CC.COc1c(C)cc(C)cc1CC(C)(C)C
InChIInChI=1S/C14H22O.C5H10O2/c1-10-7-11(2)13(15-6)12(8-10)9-14(3,4)5;1-3-5(6)7-4-2/h7-8H,9H2,1-6H3;3-4H2,1-2H3
InChIKeyTYZPZHQBBAXUFH-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.86
Rot. Bonds4

About 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate

1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate (PubChem CID 144875458) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate
PubChem CID144875458
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate
SMILESCCOC(=O)CC.COc1c(C)cc(C)cc1CC(C)(C)C
InChIInChI=1S/C14H22O.C5H10O2/c1-10-7-11(2)13(15-6)12(8-10)9-14(3,4)5;1-3-5(6)7-4-2/h7-8H,9H2,1-6H3;3-4H2,1-2H3
InChIKeyTYZPZHQBBAXUFH-UHFFFAOYSA-N
XLogP4.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-amino-4-(2-methoxy-3,5-dimethylphenyl)butanoate
CID 82351880
2-(2-methoxy-3,5-dimethylphenyl)acetamide
CID 82491159
ethane;1-ethyl-2-methoxy-3,5-dimethylbenzene
CID 169219679
ethyl 2-amino-2-(2-methoxy-3,5-dimethylphenyl)propanoate
CID 5239443
ethyl 2-[3-(bromomethyl)-2-methoxy-5-methylphenyl]acetate
CID 171018242
ethyl 2-(3-bromo-2-methoxy-5-methylphenyl)acetate
CID 13360648
1-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 115168389
3-amino-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylpropanamide
CID 115152925
(2-methoxy-3,5-dimethylphenyl)methylcarbamothioic S-acid
CID 115169975
2-(2-methoxy-3,5-dimethylphenyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110769302
1-amino-N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]cyclopropane-1-carboxamide
CID 115189955
4-amino-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylbutanamide
CID 115155361

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate?
The IUPAC name of 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate (CID 144875458) is 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate?
The canonical SMILES for 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate is CCOC(=O)CC.COc1c(C)cc(C)cc1CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate?
The InChIKey is TYZPZHQBBAXUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C5H10O2/c1-10-7-11(2)13(15-6)12(8-10)9-14(3,4)5;1-3-5(6)7-4-2/h7-8H,9H2,1-6H3;3-4H2,1-2H3.
What are the key properties of 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate?
1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate has a molecular weight of 308.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-2-methoxy-3,5-dimethylbenzene;ethyl propanoate is sourced from PubChem (CID 144875458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).