methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate

C15H22O5 — CID 67489475

IUPACmethyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
SMILESCCCCOc1cc(O[C@@H](C)CO)cc(C(=O)OC)c1
InChIInChI=1S/C15H22O5/c1-4-5-6-19-13-7-12(15(17)18-3)8-14(9-13)20-11(2)10-16/h7-9,11,16H,4-6,10H2,1-3H3/t11-/m0/s1
InChIKeyJOKZHENNSBXINX-NSHDSACASA-N
MW282.34 g/mol
LogP2.41
Rot. Bonds8

About methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate

methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate (PubChem CID 67489475) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
PubChem CID67489475
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
SMILESCCCCOc1cc(O[C@@H](C)CO)cc(C(=O)OC)c1
InChIInChI=1S/C15H22O5/c1-4-5-6-19-13-7-12(15(17)18-3)8-14(9-13)20-11(2)10-16/h7-9,11,16H,4-6,10H2,1-3H3/t11-/m0/s1
InChIKeyJOKZHENNSBXINX-NSHDSACASA-N
XLogP2.41
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3,5-di(nonoxy)benzoate
CID 69305989
methyl 3-pentadecoxy-5-undecoxybenzoate
CID 166142932
methyl 3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate
CID 59475115
methyl 3-(2-hydroxyacetyl)-5-octadecoxybenzoate
CID 140623567
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenylmethoxybenzoate;sulfane
CID 161286829
methyl 3-[(2S)-butan-2-yl]oxy-5-phenylmethoxybenzoate
CID 59127096
methyl 3,5-bis(2-chloroethoxy)benzoate
CID 100923076
methyl 3,5-bis(2-fluoroethoxy)benzoate
CID 86609559
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
methyl 3-(1-methoxypropan-2-yloxy)-5-[(2-methylphenyl)methoxy]benzoate
CID 71021525
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
3-butoxy-5-methoxybenzoyl chloride
CID 88582217

Frequently Asked Questions

What is the IUPAC name of methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
The IUPAC name of methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate (CID 67489475) is methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate is CCCCOc1cc(O[C@@H](C)CO)cc(C(=O)OC)c1.
What is the InChIKey of methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
The InChIKey is JOKZHENNSBXINX-NSHDSACASA-N. The full InChI is InChI=1S/C15H22O5/c1-4-5-6-19-13-7-12(15(17)18-3)8-14(9-13)20-11(2)10-16/h7-9,11,16H,4-6,10H2,1-3H3/t11-/m0/s1.
What are the key properties of methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate?
methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate has a molecular weight of 282.34 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butoxy-5-[(2S)-1-hydroxypropan-2-yl]oxybenzoate is sourced from PubChem (CID 67489475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).