methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate

C21H34O6 — CID 10905057

IUPACmethyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
SMILESCCOC(=O)CC1CCC=C1C(CC(C)(C)CC1(C)OCCO1)C(=O)OC
InChIInChI=1S/C21H34O6/c1-6-25-18(22)12-15-8-7-9-16(15)17(19(23)24-5)13-20(2,3)14-21(4)26-10-11-27-21/h9,15,17H,6-8,10-14H2,1-5H3
InChIKeyIQFZHIPYXHNCOD-UHFFFAOYSA-N
MW382.50 g/mol
LogP3.63
Rot. Bonds9

About methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate

methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate (PubChem CID 10905057) has the molecular formula C21H34O6 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
PubChem CID10905057
Molecular FormulaC21H34O6
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Namemethyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate
SMILESCCOC(=O)CC1CCC=C1C(CC(C)(C)CC1(C)OCCO1)C(=O)OC
InChIInChI=1S/C21H34O6/c1-6-25-18(22)12-15-8-7-9-16(15)17(19(23)24-5)13-20(2,3)14-21(4)26-10-11-27-21/h9,15,17H,6-8,10-14H2,1-5H3
InChIKeyIQFZHIPYXHNCOD-UHFFFAOYSA-N
XLogP3.63
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1R,4S,5R)-5-[(E)-5-[tert-butyl(dimethyl)silyl]oxy-3-methylpent-3-enyl]-1-methyl-4-(2-methyl-1,3-dioxolan-2-yl)cyclopent-2-en-1-yl]acetate
CID 10874099
methyl (6S)-3,7-dimethyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]oct-7-enoate
CID 10859501
Methyl 3-oxo-3a-prop-2-enylspiro[1,2,4,6-tetrahydroindene-5,2'-1,3-dioxolane]-1-carboxylate
CID 13396911
methyl (1S,5S,6R,8aS)-1,5,6-trimethyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 11595487
methyl (9'Z)-3'-ethyl-9'-ethylidenespiro[1,3-dioxolane-2,7'-bicyclo[3.3.1]non-3-ene]-1'-carboxylate
CID 21592646
Tert-butyl 2-[4,4-bis(ethoxymethyl)cyclopenten-1-yl]propanoate
CID 101784974
methyl (1'S,5'S,6'R)-5'-(2-acetyloxyethyl)-1',5',6'-trimethylspiro[1,3-dioxolane-2,3'-4,6,7,8-tetrahydro-2H-naphthalene]-1'-carboxylate
CID 102022432
Isopropyl (Z)-7-[(1R,2S)-2-(3,3-ethylenedioxydecyl)-5-oxocyclopent-3-enyl]hept-5-enoate
CID 12015883
Ethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-methylpropanoate
CID 22501925
methyl 5-[(3'aR,6'aS)-spiro[1,3-dioxolane-2,5'-3a,4,6,6a-tetrahydro-1H-pentalene]-2'-yl]pentanoate
CID 22858612
ethyl 7-[(1R,2S)-2-hydroxy-5-[2-(2-pentyl-1,3-dioxolan-2-yl)ethylidene]cyclopentyl]heptanoate
CID 57234137
ethyl 7-[(1R,2R)-2-hydroxy-5-[2-[2-(2-methylhexan-2-yl)-1,3-dioxolan-2-yl]ethylidene]cyclopentyl]heptanoate
CID 57280601

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate?
The IUPAC name of methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate (CID 10905057) is methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate.
What is the SMILES notation for methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate?
The canonical SMILES for methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate is CCOC(=O)CC1CCC=C1C(CC(C)(C)CC1(C)OCCO1)C(=O)OC.
What is the InChIKey of methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate?
The InChIKey is IQFZHIPYXHNCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O6/c1-6-25-18(22)12-15-8-7-9-16(15)17(19(23)24-5)13-20(2,3)14-21(4)26-10-11-27-21/h9,15,17H,6-8,10-14H2,1-5H3.
What are the key properties of methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate?
methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate has a molecular weight of 382.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(2-ethoxy-2-oxoethyl)cyclopenten-1-yl]-4,4-dimethyl-5-(2-methyl-1,3-dioxolan-2-yl)pentanoate is sourced from PubChem (CID 10905057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).