1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate

C19H22O4 — CID 10859980

IUPAC1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate
SMILESCCOC(=O)CC(=O)OC1(C#Cc2ccccc2)CCCCC1
InChIInChI=1S/C19H22O4/c1-2-22-17(20)15-18(21)23-19(12-7-4-8-13-19)14-11-16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,12-13,15H2,1H3
InChIKeyFPFRJGRCIFDOEK-UHFFFAOYSA-N
MW314.38 g/mol
LogP3.24
Rot. Bonds4

About 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate

1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate (PubChem CID 10859980) has the molecular formula C19H22O4 and a molecular weight of 314.38 g/mol. Its IUPAC name is 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate
PubChem CID10859980
Molecular FormulaC19H22O4
Molecular Weight314.38 g/mol
Exact Mass314.15
IUPAC Name1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate
SMILESCCOC(=O)CC(=O)OC1(C#Cc2ccccc2)CCCCC1
InChIInChI=1S/C19H22O4/c1-2-22-17(20)15-18(21)23-19(12-7-4-8-13-19)14-11-16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,12-13,15H2,1H3
InChIKeyFPFRJGRCIFDOEK-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-oxo-3-[1-(2-phenylethynyl)cyclohexyl]oxypropanoic acid
CID 170442880
ethyl 2-[(1-phenylcyclohexyl)amino]acetate
CID 97355903
benzonitrile;ethyl 3-oxobutanoate
CID 174248493
ethyl 2-[3-phenylprop-2-ynoyl(propan-2-yl)amino]acetate
CID 61021309
ethyl 3-anilino-3-oxopropanoate
CID 3016808
(1-cyanocyclohexyl) 2-phenylsulfanylacetate
CID 71063207
ethyl (3E)-4-(2-phenylethynyl)-3-prop-2-enylhexa-3,5-dienoate
CID 134957937
sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
CID 175262999
methyl (2S)-1-[(3S)-5-ethoxy-5-oxo-1-phenylpent-1-yn-3-yl]pyrrolidine-2-carboxylate
CID 102299778
ethyl 5-hydroxy-5-(2-phenylethynyl)-2,3,4,4a,6,7,8,8a-octahydroquinoline-1-carboxylate
CID 86597288
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824
ethyl 5-(3-phenylprop-2-ynoyloxy)pentanoate
CID 56964329

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate?
The IUPAC name of 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate (CID 10859980) is 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate is CCOC(=O)CC(=O)OC1(C#Cc2ccccc2)CCCCC1.
What is the InChIKey of 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate?
The InChIKey is FPFRJGRCIFDOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O4/c1-2-22-17(20)15-18(21)23-19(12-7-4-8-13-19)14-11-16-9-5-3-6-10-16/h3,5-6,9-10H,2,4,7-8,12-13,15H2,1H3.
What are the key properties of 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate?
1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate has a molecular weight of 314.38 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-[1-(2-phenylethynyl)cyclohexyl] propanedioate is sourced from PubChem (CID 10859980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).