methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate

C20H28O5 — CID 54769790

IUPACmethyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate
SMILESCOC(=O)CCCCOc1ccc2c(c1CCC(C)C)OC(=O)CC2
InChIInChI=1S/C20H28O5/c1-14(2)7-10-16-17(24-13-5-4-6-18(21)23-3)11-8-15-9-12-19(22)25-20(15)16/h8,11,14H,4-7,9-10,12-13H2,1-3H3
InChIKeyLAXUNJWZGBPIQX-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.85
Rot. Bonds9

About methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate

methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate (PubChem CID 54769790) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate
PubChem CID54769790
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namemethyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate
SMILESCOC(=O)CCCCOc1ccc2c(c1CCC(C)C)OC(=O)CC2
InChIInChI=1S/C20H28O5/c1-14(2)7-10-16-17(24-13-5-4-6-18(21)23-3)11-8-15-9-12-19(22)25-20(15)16/h8,11,14H,4-7,9-10,12-13H2,1-3H3
InChIKeyLAXUNJWZGBPIQX-UHFFFAOYSA-N
XLogP3.85
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate?
The IUPAC name of methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate (CID 54769790) is methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate.
What is the SMILES notation for methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate?
The canonical SMILES for methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate is COC(=O)CCCCOc1ccc2c(c1CCC(C)C)OC(=O)CC2.
What is the InChIKey of methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate?
The InChIKey is LAXUNJWZGBPIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O5/c1-14(2)7-10-16-17(24-13-5-4-6-18(21)23-3)11-8-15-9-12-19(22)25-20(15)16/h8,11,14H,4-7,9-10,12-13H2,1-3H3.
What are the key properties of methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate?
methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate has a molecular weight of 348.44 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[8-(3-methylbutyl)-2-oxo-3,4-dihydrochromen-7-yl]oxy]pentanoate is sourced from PubChem (CID 54769790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).