ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate

C16H26O5 — CID 146553482

IUPACethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C1(CC(C)CC)OC(=O)/C(=C/C(C)CC)O1
InChIInChI=1S/C16H26O5/c1-6-11(4)9-13-14(17)21-16(20-13,10-12(5)7-2)15(18)19-8-3/h9,11-12H,6-8,10H2,1-5H3/b13-9-
InChIKeyAJHBPDBDTHCCEY-LCYFTJDESA-N
MW298.38 g/mol
LogP3.19
Rot. Bonds7

About ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate

ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate (PubChem CID 146553482) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate
PubChem CID146553482
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Nameethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate
SMILESCCOC(=O)C1(CC(C)CC)OC(=O)/C(=C/C(C)CC)O1
InChIInChI=1S/C16H26O5/c1-6-11(4)9-13-14(17)21-16(20-13,10-12(5)7-2)15(18)19-8-3/h9,11-12H,6-8,10H2,1-5H3/b13-9-
InChIKeyAJHBPDBDTHCCEY-LCYFTJDESA-N
XLogP3.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.19
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-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate?
The IUPAC name of ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate (CID 146553482) is ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate.
What is the SMILES notation for ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate?
The canonical SMILES for ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate is CCOC(=O)C1(CC(C)CC)OC(=O)/C(=C/C(C)CC)O1.
What is the InChIKey of ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate?
The InChIKey is AJHBPDBDTHCCEY-LCYFTJDESA-N. The full InChI is InChI=1S/C16H26O5/c1-6-11(4)9-13-14(17)21-16(20-13,10-12(5)7-2)15(18)19-8-3/h9,11-12H,6-8,10H2,1-5H3/b13-9-.
What are the key properties of ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate?
ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate has a molecular weight of 298.38 g/mol, XLogP of 3.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4Z)-2-(2-methylbutyl)-4-(2-methylbutylidene)-5-oxo-1,3-dioxolane-2-carboxylate is sourced from PubChem (CID 146553482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).