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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Related Compounds

methyl 6-[8-(3-methylbutyl)-2-oxochromen-7-yl]oxyhexanoate
CID 54770007
methyl 4-[4-[3-methoxy-3-oxo-2-[5-[(4-oxo-8-propyl-2,3-dihydrochromen-7-yl)oxy]pentoxy]propyl]phenoxy]butanoate
CID 67780549
methyl 21-methyldocosanoate
CID 14178788
methyl 4-[2-[(1R)-1-hydroxyethyl]phenoxy]butanoate
CID 55189877
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
1-O-methyl 6-O-(4-methylpentyl) hexanedioate
CID 91718008
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
methyl 4-[1-(methylaminomethyl)naphthalen-2-yl]oxybutanoate
CID 60888670
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
methyl (Z)-octadec-9-enoate;oxolane-2,5-dione
CID 175105186

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).