methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate

C20H22O3 — CID 172767393

IUPACmethyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate
SMILESCOC(=O)CC1(CCCC=O)CCc2cccc3cccc1c23
InChIInChI=1S/C20H22O3/c1-23-18(22)14-20(11-2-3-13-21)12-10-16-7-4-6-15-8-5-9-17(20)19(15)16/h4-9,13H,2-3,10-12,14H2,1H3
InChIKeyMMOYRSJPWLTTSY-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.96
Rot. Bonds6

About methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate

methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate (PubChem CID 172767393) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate
PubChem CID172767393
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namemethyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate
SMILESCOC(=O)CC1(CCCC=O)CCc2cccc3cccc1c23
InChIInChI=1S/C20H22O3/c1-23-18(22)14-20(11-2-3-13-21)12-10-16-7-4-6-15-8-5-9-17(20)19(15)16/h4-9,13H,2-3,10-12,14H2,1H3
InChIKeyMMOYRSJPWLTTSY-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate?
The IUPAC name of methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate (CID 172767393) is methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate.
What is the SMILES notation for methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate?
The canonical SMILES for methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate is COC(=O)CC1(CCCC=O)CCc2cccc3cccc1c23.
What is the InChIKey of methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate?
The InChIKey is MMOYRSJPWLTTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-23-18(22)14-20(11-2-3-13-21)12-10-16-7-4-6-15-8-5-9-17(20)19(15)16/h4-9,13H,2-3,10-12,14H2,1H3.
What are the key properties of methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate?
methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate has a molecular weight of 310.39 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-oxobutyl)-2,3-dihydrophenalen-1-yl]acetate is sourced from PubChem (CID 172767393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).