ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate

C14H22O5 — CID 145145919

IUPACethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
SMILESCC.COC(=O)c1ccc(OC(C)CO)c(OC)c1
InChIInChI=1S/C12H16O5.C2H6/c1-8(7-13)17-10-5-4-9(12(14)16-3)6-11(10)15-2;1-2/h4-6,8,13H,7H2,1-3H3;1-2H3
InChIKeyGXXMQNCDMGIZHL-UHFFFAOYSA-N
MW270.32 g/mol
LogP2.27
Rot. Bonds5

About ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate

ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate (PubChem CID 145145919) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate.

Molecular Properties

Compound Nameethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
PubChem CID145145919
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate
SMILESCC.COC(=O)c1ccc(OC(C)CO)c(OC)c1
InChIInChI=1S/C12H16O5.C2H6/c1-8(7-13)17-10-5-4-9(12(14)16-3)6-11(10)15-2;1-2/h4-6,8,13H,7H2,1-3H3;1-2H3
InChIKeyGXXMQNCDMGIZHL-UHFFFAOYSA-N
XLogP2.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 159584803
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methyl 3-methoxy-4-(1-nitroso-1-oxopropan-2-yl)oxybenzoate
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methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
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methyl 4-[(2S)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 8729040
ethane;methyl 3-methoxy-4-prop-2-ynoxybenzoate
CID 156726713
ethane;methyl 4-(cyanomethoxy)-3-methoxybenzoate
CID 144796187
methyl 4-[(2R)-1-(benzylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoate
CID 92752909
methyl 4-(2-fluoroethoxy)-3-methoxybenzoate
CID 90061966
methyl 3-methoxy-4-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzoate
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methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
methyl 3-(4-bromobutoxy)-4-methoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate?
The IUPAC name of ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate (CID 145145919) is ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate.
What is the SMILES notation for ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate?
The canonical SMILES for ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate is CC.COC(=O)c1ccc(OC(C)CO)c(OC)c1.
What is the InChIKey of ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate?
The InChIKey is GXXMQNCDMGIZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5.C2H6/c1-8(7-13)17-10-5-4-9(12(14)16-3)6-11(10)15-2;1-2/h4-6,8,13H,7H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate?
ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate has a molecular weight of 270.32 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(1-hydroxypropan-2-yloxy)-3-methoxybenzoate is sourced from PubChem (CID 145145919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).