ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate

C13H18O5 — CID 132541147

IUPACethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate
SMILESC=C1C(=O)CC[C@@]1(CC1OCCO1)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-3-16-12(15)13(5-4-10(14)9(13)2)8-11-17-6-7-18-11/h11H,2-8H2,1H3/t13-/m0/s1
InChIKeySGXMQLHSRFVOLN-ZDUSSCGKSA-N
MW254.28 g/mol
LogP1.22
Rot. Bonds4

About ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate

ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate (PubChem CID 132541147) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate
PubChem CID132541147
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Nameethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate
SMILESC=C1C(=O)CC[C@@]1(CC1OCCO1)C(=O)OCC
InChIInChI=1S/C13H18O5/c1-3-16-12(15)13(5-4-10(14)9(13)2)8-11-17-6-7-18-11/h11H,2-8H2,1H3/t13-/m0/s1
InChIKeySGXMQLHSRFVOLN-ZDUSSCGKSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate (CID 132541147) is ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate is C=C1C(=O)CC[C@@]1(CC1OCCO1)C(=O)OCC.
What is the InChIKey of ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate?
The InChIKey is SGXMQLHSRFVOLN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H18O5/c1-3-16-12(15)13(5-4-10(14)9(13)2)8-11-17-6-7-18-11/h11H,2-8H2,1H3/t13-/m0/s1.
What are the key properties of ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate?
ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate has a molecular weight of 254.28 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-(1,3-dioxolan-2-ylmethyl)-2-methylidene-3-oxocyclopentane-1-carboxylate is sourced from PubChem (CID 132541147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).