2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate

C28H48O8 — CID 161488616

IUPAC2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(CC(=O)O)CC1CC.CCOC(=O)C1CC(CC(=O)OC(C)(C)C)CC1CC
InChIInChI=1S/C16H28O4.C12H20O4/c1-6-12-8-11(9-13(12)15(18)19-7-2)10-14(17)20-16(3,4)5;1-3-9-5-8(7-11(13)14)6-10(9)12(15)16-4-2/h11-13H,6-10H2,1-5H3;8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyWFHPDCBQJUCRFI-UHFFFAOYSA-N
MW512.68 g/mol
LogP5.41
Rot. Bonds10

About 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate

2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate (PubChem CID 161488616) has the molecular formula C28H48O8 and a molecular weight of 512.68 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
PubChem CID161488616
Molecular FormulaC28H48O8
Molecular Weight512.68 g/mol
Exact Mass512.33
IUPAC Name2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
SMILESCCOC(=O)C1CC(CC(=O)O)CC1CC.CCOC(=O)C1CC(CC(=O)OC(C)(C)C)CC1CC
InChIInChI=1S/C16H28O4.C12H20O4/c1-6-12-8-11(9-13(12)15(18)19-7-2)10-14(17)20-16(3,4)5;1-3-9-5-8(7-11(13)14)6-10(9)12(15)16-4-2/h11-13H,6-10H2,1-5H3;8-10H,3-7H2,1-2H3,(H,13,14)
InChIKeyWFHPDCBQJUCRFI-UHFFFAOYSA-N
XLogP5.41
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.68
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate?
The IUPAC name of 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate (CID 161488616) is 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate.
What is the SMILES notation for 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate?
The canonical SMILES for 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate is CCOC(=O)C1CC(CC(=O)O)CC1CC.CCOC(=O)C1CC(CC(=O)OC(C)(C)C)CC1CC.
What is the InChIKey of 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate?
The InChIKey is WFHPDCBQJUCRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4.C12H20O4/c1-6-12-8-11(9-13(12)15(18)19-7-2)10-14(17)20-16(3,4)5;1-3-9-5-8(7-11(13)14)6-10(9)12(15)16-4-2/h11-13H,6-10H2,1-5H3;8-10H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate?
2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate has a molecular weight of 512.68 g/mol, XLogP of 5.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-4-ethylcyclopentyl)acetic acid;ethyl 2-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 161488616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).