ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate

C14H22O5 — CID 155207431

IUPACethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C1(CC(C)C)OC(=O)/C(=C/C(C)C)O1
InChIInChI=1S/C14H22O5/c1-6-17-13(16)14(8-10(4)5)18-11(7-9(2)3)12(15)19-14/h7,9-10H,6,8H2,1-5H3/b11-7-
InChIKeyJKJGORCNPANPKA-XFFZJAGNSA-N
MW270.32 g/mol
LogP2.41
Rot. Bonds5

About ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate

ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate (PubChem CID 155207431) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate
PubChem CID155207431
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Nameethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C1(CC(C)C)OC(=O)/C(=C/C(C)C)O1
InChIInChI=1S/C14H22O5/c1-6-17-13(16)14(8-10(4)5)18-11(7-9(2)3)12(15)19-14/h7,9-10H,6,8H2,1-5H3/b11-7-
InChIKeyJKJGORCNPANPKA-XFFZJAGNSA-N
XLogP2.41
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 52.41
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 (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate?
The IUPAC name of ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate (CID 155207431) is ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate?
The canonical SMILES for ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate is CCOC(=O)C1(CC(C)C)OC(=O)/C(=C/C(C)C)O1.
What is the InChIKey of ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate?
The InChIKey is JKJGORCNPANPKA-XFFZJAGNSA-N. The full InChI is InChI=1S/C14H22O5/c1-6-17-13(16)14(8-10(4)5)18-11(7-9(2)3)12(15)19-14/h7,9-10H,6,8H2,1-5H3/b11-7-.
What are the key properties of ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate?
ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate has a molecular weight of 270.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-2-(2-methylpropyl)-4-(2-methylpropylidene)-5-oxo-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 155207431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).