ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate

C19H22O6 — CID 14844856

IUPACethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate
SMILESCCOC(=O)CCCCc1c(C)oc2cc(OC(C)=O)ccc2c1=O
InChIInChI=1S/C19H22O6/c1-4-23-18(21)8-6-5-7-15-12(2)24-17-11-14(25-13(3)20)9-10-16(17)19(15)22/h9-11H,4-8H2,1-3H3
InChIKeyNCPWBECJSVNMKJ-UHFFFAOYSA-N
MW346.38 g/mol
LogP3.30
Rot. Bonds7

About ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate

ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate (PubChem CID 14844856) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate
PubChem CID14844856
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Nameethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate
SMILESCCOC(=O)CCCCc1c(C)oc2cc(OC(C)=O)ccc2c1=O
InChIInChI=1S/C19H22O6/c1-4-23-18(21)8-6-5-7-15-12(2)24-17-11-14(25-13(3)20)9-10-16(17)19(15)22/h9-11H,4-8H2,1-3H3
InChIKeyNCPWBECJSVNMKJ-UHFFFAOYSA-N
XLogP3.30
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

ethyl 3-(2,7-dimethyl-4-oxochromen-3-yl)propanoate;ethyl 3-(7-hydroxy-2-methyl-4-oxochromen-3-yl)propanoate;methane
CID 159885539
ethyl 4-(7-methoxy-4-oxochromen-3-yl)butanoate
CID 14844842
2-(7-acetyloxy-4-methyl-2-oxochromen-3-yl)ethyl acetate
CID 23643937
ethyl 7-acetyloxy-4-oxo-3-phenoxychromene-2-carboxylate
CID 30105048
ethyl 9-(1,3,4-triacetyloxynaphthalen-2-yl)nonanoate
CID 632264
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
[3-(1,3-dioxoisoindol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
CID 987433
(2-methyl-4-oxo-3-pyridin-2-ylchromen-7-yl) acetate
CID 728465
(6,8-diacetyloxy-9-oxoxanthen-3-yl) acetate
CID 70687596
[3-(1H-benzimidazol-2-yl)-2-methyl-4-oxochromen-7-yl] acetate
CID 5035824
ethyl 2-(4-methyl-2-oxo-3-undecylchromen-7-yl)oxyacetate
CID 146164206
ethyl 3-[7-(2-amino-2-oxoethoxy)-4-methyl-2-oxochromen-3-yl]propanoate
CID 907563

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate?
The IUPAC name of ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate (CID 14844856) is ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate.
What is the SMILES notation for ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate?
The canonical SMILES for ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate is CCOC(=O)CCCCc1c(C)oc2cc(OC(C)=O)ccc2c1=O.
What is the InChIKey of ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate?
The InChIKey is NCPWBECJSVNMKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O6/c1-4-23-18(21)8-6-5-7-15-12(2)24-17-11-14(25-13(3)20)9-10-16(17)19(15)22/h9-11H,4-8H2,1-3H3.
What are the key properties of ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate?
ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate has a molecular weight of 346.38 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(7-acetyloxy-2-methyl-4-oxochromen-3-yl)pentanoate is sourced from PubChem (CID 14844856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).