methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate

C21H28O5 — CID 54770007

IUPACmethyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2ccc(=O)oc2c1CCC(C)C
InChIInChI=1S/C21H28O5/c1-15(2)8-11-17-18(25-14-6-4-5-7-19(22)24-3)12-9-16-10-13-20(23)26-21(16)17/h9-10,12-13,15H,4-8,11,14H2,1-3H3
InChIKeyXUHVTACOICOXGW-UHFFFAOYSA-N
MW360.45 g/mol
LogP4.49
Rot. Bonds10

About methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate

methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate (PubChem CID 54770007) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate.

Molecular Properties

Compound Namemethyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate
PubChem CID54770007
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Namemethyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate
SMILESCOC(=O)CCCCCOc1ccc2ccc(=O)oc2c1CCC(C)C
InChIInChI=1S/C21H28O5/c1-15(2)8-11-17-18(25-14-6-4-5-7-19(22)24-3)12-9-16-10-13-20(23)26-21(16)17/h9-10,12-13,15H,4-8,11,14H2,1-3H3
InChIKeyXUHVTACOICOXGW-UHFFFAOYSA-N
XLogP4.49
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate
CID 54769790
7-[(7-methoxy-2-oxochromen-4-yl)methoxy]-8-(3-methylbutyl)chromen-2-one
CID 56944309
methyl 21-methyldocosanoate
CID 14178788
methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate
CID 60888670
methyl 2-(12-methyltridecoxy)naphthalene-1-carboxylate
CID 118870340
8-(hydroxymethyl)-7-methoxychromen-2-one
CID 1051542
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl 6-[2,5-diiodo-4-(6-methoxy-6-oxohexoxy)phenoxy]hexanoate
CID 102442509
methyl 6-(2-fluoro-5-propan-2-ylphenoxy)hexanoate
CID 59134665
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
3-[2-(6-hydroxyhexyl)-6-(8-methoxy-8-oxooctoxy)phenyl]propanoic acid
CID 19922033
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226

Frequently Asked Questions

What is the IUPAC name of methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate?
The IUPAC name of methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate (CID 54770007) is methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate.
What is the SMILES notation for methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate?
The canonical SMILES for methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate is COC(=O)CCCCCOc1ccc2ccc(=O)oc2c1CCC(C)C.
What is the InChIKey of methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate?
The InChIKey is XUHVTACOICOXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O5/c1-15(2)8-11-17-18(25-14-6-4-5-7-19(22)24-3)12-9-16-10-13-20(23)26-21(16)17/h9-10,12-13,15H,4-8,11,14H2,1-3H3.
What are the key properties of methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate?
methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate has a molecular weight of 360.45 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate is sourced from PubChem (CID 54770007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).