methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate

C12H20O4 — CID 101153867

IUPACmethyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(C(C)C)OC1C(C)C
InChIInChI=1S/C12H20O4/c1-7(2)11-9(6-10(13)14-5)15-12(16-11)8(3)4/h6-8,11-12H,1-5H3/b9-6+
InChIKeyFBFQVYTWDLCPAK-RMKNXTFCSA-N
MW228.29 g/mol
LogP2.10
Rot. Bonds3

About methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate

methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate (PubChem CID 101153867) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate
PubChem CID101153867
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate
SMILESCOC(=O)/C=C1/OC(C(C)C)OC1C(C)C
InChIInChI=1S/C12H20O4/c1-7(2)11-9(6-10(13)14-5)15-12(16-11)8(3)4/h6-8,11-12H,1-5H3/b9-6+
InChIKeyFBFQVYTWDLCPAK-RMKNXTFCSA-N
XLogP2.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate (CID 101153867) is methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate is COC(=O)/C=C1/OC(C(C)C)OC1C(C)C.
What is the InChIKey of methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate?
The InChIKey is FBFQVYTWDLCPAK-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H20O4/c1-7(2)11-9(6-10(13)14-5)15-12(16-11)8(3)4/h6-8,11-12H,1-5H3/b9-6+.
What are the key properties of methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate?
methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate has a molecular weight of 228.29 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2,5-di(propan-2-yl)-1,3-dioxolan-4-ylidene]acetate is sourced from PubChem (CID 101153867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).