diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate

C23H32O6 — CID 135020550

IUPACdiethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate
SMILESC=CCCC(CC#CC1=C(COC(C)=O)CCCC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H32O6/c1-5-8-15-23(21(25)27-6-2,22(26)28-7-3)16-11-14-19-12-9-10-13-20(19)17-29-18(4)24/h5H,1,6-10,12-13,15-17H2,2-4H3
InChIKeyZXEOGDLVJDPRQM-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.89
Rot. Bonds10

About diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate

diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate (PubChem CID 135020550) has the molecular formula C23H32O6 and a molecular weight of 404.50 g/mol. Its IUPAC name is diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate
PubChem CID135020550
Molecular FormulaC23H32O6
Molecular Weight404.50 g/mol
Exact Mass404.22
IUPAC Namediethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate
SMILESC=CCCC(CC#CC1=C(COC(C)=O)CCCC1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C23H32O6/c1-5-8-15-23(21(25)27-6-2,22(26)28-7-3)16-11-14-19-12-9-10-13-20(19)17-29-18(4)24/h5H,1,6-10,12-13,15-17H2,2-4H3
InChIKeyZXEOGDLVJDPRQM-UHFFFAOYSA-N
XLogP3.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate?
The IUPAC name of diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate (CID 135020550) is diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate.
What is the SMILES notation for diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate?
The canonical SMILES for diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate is C=CCCC(CC#CC1=C(COC(C)=O)CCCC1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate?
The InChIKey is ZXEOGDLVJDPRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O6/c1-5-8-15-23(21(25)27-6-2,22(26)28-7-3)16-11-14-19-12-9-10-13-20(19)17-29-18(4)24/h5H,1,6-10,12-13,15-17H2,2-4H3.
What are the key properties of diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate?
diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate has a molecular weight of 404.50 g/mol, XLogP of 3.89, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[3-[2-(acetyloxymethyl)cyclohexen-1-yl]prop-2-ynyl]-2-but-3-enylpropanedioate is sourced from PubChem (CID 135020550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).