3-ethoxy-3-heptyl-4H-chromen-2-one

C18H26O3 — CID 59130038

IUPAC3-ethoxy-3-heptyl-4H-chromen-2-one
SMILESCCCCCCCC1(OCC)Cc2ccccc2OC1=O
InChIInChI=1S/C18H26O3/c1-3-5-6-7-10-13-18(20-4-2)14-15-11-8-9-12-16(15)21-17(18)19/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyXZQBOVDLIADJLW-UHFFFAOYSA-N
MW290.40 g/mol
LogP4.28
Rot. Bonds8

About 3-ethoxy-3-heptyl-4H-chromen-2-one

3-ethoxy-3-heptyl-4H-chromen-2-one (PubChem CID 59130038) has the molecular formula C18H26O3 and a molecular weight of 290.40 g/mol. Its IUPAC name is 3-ethoxy-3-heptyl-4H-chromen-2-one.

Molecular Properties

Compound Name3-ethoxy-3-heptyl-4H-chromen-2-one
PubChem CID59130038
Molecular FormulaC18H26O3
Molecular Weight290.40 g/mol
Exact Mass290.19
IUPAC Name3-ethoxy-3-heptyl-4H-chromen-2-one
SMILESCCCCCCCC1(OCC)Cc2ccccc2OC1=O
InChIInChI=1S/C18H26O3/c1-3-5-6-7-10-13-18(20-4-2)14-15-11-8-9-12-16(15)21-17(18)19/h8-9,11-12H,3-7,10,13-14H2,1-2H3
InChIKeyXZQBOVDLIADJLW-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(3R)-3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 11064693
3-(ethoxymethyl)-3-prop-2-enyl-4H-chromen-2-one
CID 85385795
CID 155629503
CID 155629503
3-octyl-2,4-dihydrochromene-3-carboxylic acid
CID 65406790
3-nonyl-3-phenyl-1-benzofuran-2-one
CID 23503882
ethyl 3-(3,4-dihydroxy-5-methylphenyl)-2-oxo-4H-chromene-3-carboxylate
CID 135070832
4-methyl-4-pentyl-3H-chromen-2-one
CID 13229905
(3Z)-3-octylidene-4H-chromen-2-one
CID 101133440
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid
CID 14747268
2-heptyl-2-phenyl-4H-chromen-3-one
CID 174261213
2-pentoxy-3H-1-benzofuran-2-sulfonamide
CID 70383376
2-octyl-1,3-dihydroindene-2-carboxylic acid
CID 65406419

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-heptyl-4H-chromen-2-one?
The IUPAC name of 3-ethoxy-3-heptyl-4H-chromen-2-one (CID 59130038) is 3-ethoxy-3-heptyl-4H-chromen-2-one.
What is the SMILES notation for 3-ethoxy-3-heptyl-4H-chromen-2-one?
The canonical SMILES for 3-ethoxy-3-heptyl-4H-chromen-2-one is CCCCCCCC1(OCC)Cc2ccccc2OC1=O.
What is the InChIKey of 3-ethoxy-3-heptyl-4H-chromen-2-one?
The InChIKey is XZQBOVDLIADJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O3/c1-3-5-6-7-10-13-18(20-4-2)14-15-11-8-9-12-16(15)21-17(18)19/h8-9,11-12H,3-7,10,13-14H2,1-2H3.
What are the key properties of 3-ethoxy-3-heptyl-4H-chromen-2-one?
3-ethoxy-3-heptyl-4H-chromen-2-one has a molecular weight of 290.40 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-heptyl-4H-chromen-2-one is sourced from PubChem (CID 59130038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).