hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one

C94H109ClO28 — CID 162083191

IUPAChexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one
SMILESCCCc1ccc2c(c1)C(=O)CCO2.CCc1ccc(O)cc1.CCc1ccc(OCCC(=O)Cl)cc1.CCc1ccc(OCCC(=O)O)cc1.CCc1ccc(OCCCO)cc1.CCc1ccc2c(c1)C(=O)CCO2.CCc1ccc2c(c1)C(C)(C)CCO2.O=C1CCOc2ccc(CCO)cc21.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C13H18O.C12H14O2.C11H13ClO2.C11H12O3.C11H14O3.C11H12O2.C11H16O2.C8H10O.6CO2/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-14-12;1-2-3-9-4-5-12-10(8-9)11(13)6-7-14-12;1-2-9-3-5-10(6-4-9)14-8-7-11(12)13;12-5-3-8-1-2-11-9(7-8)10(13)4-6-14-11;1-2-9-3-5-10(6-4-9)14-8-7-11(12)13;1-2-8-3-4-11-9(7-8)10(12)5-6-13-11;1-2-10-4-6-11(7-5-10)13-9-3-8-12;1-2-7-3-5-8(9)6-4-7;6*2-1-3/h5-6,9H,4,7-8H2,1-3H3;4-5,8H,2-3,6-7H2,1H3;3-6H,2,7-8H2,1H3;1-2,7,12H,3-6H2;3-6H,2,7-8H2,1H3,(H,12,13);3-4,7H,2,5-6H2,1H3;4-7,12H,2-3,8-9H2,1H3;3-6,9H,2H2,1H3;;;;;;
InChIKeyZCPMHUAZNCQTMX-UHFFFAOYSA-N
MW1722.33 g/mol
LogP14.66
Rot. Bonds22

About hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one

hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one (PubChem CID 162083191) has the molecular formula C94H109ClO28 and a molecular weight of 1722.33 g/mol. Its IUPAC name is hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Namehexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one
PubChem CID162083191
Molecular FormulaC94H109ClO28
Molecular Weight1722.33 g/mol
Exact Mass1720.68
IUPAC Namehexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one
SMILESCCCc1ccc2c(c1)C(=O)CCO2.CCc1ccc(O)cc1.CCc1ccc(OCCC(=O)Cl)cc1.CCc1ccc(OCCC(=O)O)cc1.CCc1ccc(OCCCO)cc1.CCc1ccc2c(c1)C(=O)CCO2.CCc1ccc2c(c1)C(C)(C)CCO2.O=C1CCOc2ccc(CCO)cc21.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C13H18O.C12H14O2.C11H13ClO2.C11H12O3.C11H14O3.C11H12O2.C11H16O2.C8H10O.6CO2/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-14-12;1-2-3-9-4-5-12-10(8-9)11(13)6-7-14-12;1-2-9-3-5-10(6-4-9)14-8-7-11(12)13;12-5-3-8-1-2-11-9(7-8)10(13)4-6-14-11;1-2-9-3-5-10(6-4-9)14-8-7-11(12)13;1-2-8-3-4-11-9(7-8)10(12)5-6-13-11;1-2-10-4-6-11(7-5-10)13-9-3-8-12;1-2-7-3-5-8(9)6-4-7;6*2-1-3/h5-6,9H,4,7-8H2,1-3H3;4-5,8H,2-3,6-7H2,1H3;3-6H,2,7-8H2,1H3;1-2,7,12H,3-6H2;3-6H,2,7-8H2,1H3,(H,12,13);3-4,7H,2,5-6H2,1H3;4-7,12H,2-3,8-9H2,1H3;3-6,9H,2H2,1H3;;;;;;
InChIKeyZCPMHUAZNCQTMX-UHFFFAOYSA-N
XLogP14.66
TPSA435.72 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001722.33
LogP ≤ 514.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one?
The IUPAC name of hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one (CID 162083191) is hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one?
The canonical SMILES for hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one is CCCc1ccc2c(c1)C(=O)CCO2.CCc1ccc(O)cc1.CCc1ccc(OCCC(=O)Cl)cc1.CCc1ccc(OCCC(=O)O)cc1.CCc1ccc(OCCCO)cc1.CCc1ccc2c(c1)C(=O)CCO2.CCc1ccc2c(c1)C(C)(C)CCO2.O=C1CCOc2ccc(CCO)cc21.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one?
The InChIKey is ZCPMHUAZNCQTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O.C12H14O2.C11H13ClO2.C11H12O3.C11H14O3.C11H12O2.C11H16O2.C8H10O.6CO2/c1-4-10-5-6-12-11(9-10)13(2,3)7-8-14-12;1-2-3-9-4-5-12-10(8-9)11(13)6-7-14-12;1-2-9-3-5-10(6-4-9)14-8-7-11(12)13;12-5-3-8-1-2-11-9(7-8)10(13)4-6-14-11;1-2-9-3-5-10(6-4-9)14-8-7-11(12)13;1-2-8-3-4-11-9(7-8)10(12)5-6-13-11;1-2-10-4-6-11(7-5-10)13-9-3-8-12;1-2-7-3-5-8(9)6-4-7;6*2-1-3/h5-6,9H,4,7-8H2,1-3H3;4-5,8H,2-3,6-7H2,1H3;3-6H,2,7-8H2,1H3;1-2,7,12H,3-6H2;3-6H,2,7-8H2,1H3,(H,12,13);3-4,7H,2,5-6H2,1H3;4-7,12H,2-3,8-9H2,1H3;3-6,9H,2H2,1H3;;;;;;.
What are the key properties of hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one?
hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one has a molecular weight of 1722.33 g/mol, XLogP of 14.66, 22 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(carbon dioxide);6-ethyl-2,3-dihydrochromen-4-one;6-ethyl-4,4-dimethyl-2,3-dihydrochromene;4-ethylphenol;3-(4-ethylphenoxy)propanoic acid;3-(4-ethylphenoxy)propan-1-ol;3-(4-ethylphenoxy)propanoyl chloride;6-(2-hydroxyethyl)-2,3-dihydrochromen-4-one;6-propyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 162083191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).