(2-oxochromen-7-yl) 2-ethylhexanoate

C17H20O4 — CID 71476038

IUPAC(2-oxochromen-7-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C17H20O4/c1-3-5-6-12(4-2)17(19)20-14-9-7-13-8-10-16(18)21-15(13)11-14/h7-12H,3-6H2,1-2H3
InChIKeyDFBFRRWHUFQVTM-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.91
Rot. Bonds6

About (2-oxochromen-7-yl) 2-ethylhexanoate

(2-oxochromen-7-yl) 2-ethylhexanoate (PubChem CID 71476038) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 2-ethylhexanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 2-ethylhexanoate
PubChem CID71476038
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(2-oxochromen-7-yl) 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C17H20O4/c1-3-5-6-12(4-2)17(19)20-14-9-7-13-8-10-16(18)21-15(13)11-14/h7-12H,3-6H2,1-2H3
InChIKeyDFBFRRWHUFQVTM-UHFFFAOYSA-N
XLogP3.91
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-methyl-6-oxopyran-4-yl) 2-ethylhexanoate
CID 67958835
(2-oxochromen-7-yl) heptanoate
CID 87647336
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) 2,3,3-trimethyl-2-propylpentanoate
CID 134576888
N-[(2R)-2-ethylhexyl]-2-(2-oxochromen-7-yl)oxyacetamide
CID 8882786
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
phenyl 2-ethylhexanoate
CID 11106897
(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
CID 87531797
[4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate
CID 143551622
(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
7-(4-methylhexan-3-yloxy)chromen-2-one
CID 71536673
(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate
CID 87634016

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 2-ethylhexanoate?
The IUPAC name of (2-oxochromen-7-yl) 2-ethylhexanoate (CID 71476038) is (2-oxochromen-7-yl) 2-ethylhexanoate.
What is the SMILES notation for (2-oxochromen-7-yl) 2-ethylhexanoate?
The canonical SMILES for (2-oxochromen-7-yl) 2-ethylhexanoate is CCCCC(CC)C(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) 2-ethylhexanoate?
The InChIKey is DFBFRRWHUFQVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-3-5-6-12(4-2)17(19)20-14-9-7-13-8-10-16(18)21-15(13)11-14/h7-12H,3-6H2,1-2H3.
What are the key properties of (2-oxochromen-7-yl) 2-ethylhexanoate?
(2-oxochromen-7-yl) 2-ethylhexanoate has a molecular weight of 288.34 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 2-ethylhexanoate is sourced from PubChem (CID 71476038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).