bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane

C27H48O8 — CID 165064100

IUPACbis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane
SMILESC.C.C.C=CCC(CC)(CC=C)C(=O)OCC.CCOC(=O)C1(CC)CC=CC1.O=C=O.O=C=O
InChIInChI=1S/C12H20O2.C10H16O2.2CO2.3CH4/c1-5-9-12(7-3,10-6-2)11(13)14-8-4;1-3-10(7-5-6-8-10)9(11)12-4-2;2*2-1-3;;;/h5-6H,1-2,7-10H2,3-4H3;5-6H,3-4,7-8H2,1-2H3;;;3*1H4
InChIKeyRRKFVYGHICKPJR-UHFFFAOYSA-N
MW500.67 g/mol
LogP6.14
Rot. Bonds10

About bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane

bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane (PubChem CID 165064100) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane.

Molecular Properties

Compound Namebis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane
PubChem CID165064100
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Namebis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane
SMILESC.C.C.C=CCC(CC)(CC=C)C(=O)OCC.CCOC(=O)C1(CC)CC=CC1.O=C=O.O=C=O
InChIInChI=1S/C12H20O2.C10H16O2.2CO2.3CH4/c1-5-9-12(7-3,10-6-2)11(13)14-8-4;1-3-10(7-5-6-8-10)9(11)12-4-2;2*2-1-3;;;/h5-6H,1-2,7-10H2,3-4H3;5-6H,3-4,7-8H2,1-2H3;;;3*1H4
InChIKeyRRKFVYGHICKPJR-UHFFFAOYSA-N
XLogP6.14
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzylidene(dichloro)ruthenium;bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);hexakis(carbon dioxide);tris(ethyl 1-ethylcyclopent-3-ene-1-carboxylate);tris(ethyl 2-ethyl-2-prop-2-enylpent-4-enoate);methane;trifluoroborane;2,4,6-triphenylpyrylium;fluoride
CID 164951418
carbon dioxide;ethyl 2-ethyl-2-prop-2-ynylpent-4-enoate
CID 161120941
ethyl 2-(ethylperoxymethyl)-2-prop-2-enylpent-4-enoate
CID 88570454
ethyl 1-prop-2-enylcyclopropane-1-carboxylate
CID 12619317
ethyl 1-fluorocyclopent-3-ene-1-carboxylate
CID 45090301
ethyl 2-ethyl-2-(isocyanatomethyl)butanoate
CID 22163522
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
prop-2-enyl 2,2-bis(prop-2-enyl)pent-4-enoate
CID 87234106
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
carbon dioxide;ethyl 2-[(ethyldisulfanyl)methoxymethyl]-2-(hydroxymethyl)butanoate
CID 157364179
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane?
The IUPAC name of bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane (CID 165064100) is bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane.
What is the SMILES notation for bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane?
The canonical SMILES for bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane is C.C.C.C=CCC(CC)(CC=C)C(=O)OCC.CCOC(=O)C1(CC)CC=CC1.O=C=O.O=C=O.
What is the InChIKey of bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane?
The InChIKey is RRKFVYGHICKPJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2.C10H16O2.2CO2.3CH4/c1-5-9-12(7-3,10-6-2)11(13)14-8-4;1-3-10(7-5-6-8-10)9(11)12-4-2;2*2-1-3;;;/h5-6H,1-2,7-10H2,3-4H3;5-6H,3-4,7-8H2,1-2H3;;;3*1H4.
What are the key properties of bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane?
bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane has a molecular weight of 500.67 g/mol, XLogP of 6.14, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);ethyl 1-ethylcyclopent-3-ene-1-carboxylate;ethyl 2-ethyl-2-prop-2-enylpent-4-enoate;methane is sourced from PubChem (CID 165064100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).