methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate

C9H14O4 — CID 11275451

IUPACmethyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate
SMILESC=C(CCC1OCCO1)C(=O)OC
InChIInChI=1S/C9H14O4/c1-7(9(10)11-2)3-4-8-12-5-6-13-8/h8H,1,3-6H2,2H3
InChIKeyKQBCGEJIFRYCBL-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.87
Rot. Bonds4

About methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate

methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate (PubChem CID 11275451) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate
PubChem CID11275451
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate
SMILESC=C(CCC1OCCO1)C(=O)OC
InChIInChI=1S/C9H14O4/c1-7(9(10)11-2)3-4-8-12-5-6-13-8/h8H,1,3-6H2,2H3
InChIKeyKQBCGEJIFRYCBL-UHFFFAOYSA-N
XLogP0.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.87
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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Related Compounds

(4-Methylidene-5-oxooxolan-2-yl)methyl acetate
CID 52947032
Methyl 4-(2-methyl-1,3-dioxolan-2-yl)-2-methylidenebutanoate
CID 134860140
4-(1,3-Dioxolan-2-yl)-2-methylidenebutanoic acid
CID 21605936
(2-Oxo-1,3-dioxolan-4-yl) 2-methylidenebutanoate
CID 23504297
Methyl 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]prop-2-enoate
CID 54185365
Methyl 2-[(2-oxo-1,3-dioxolan-4-yl)methyl]prop-2-enoate
CID 54352126
5-[2-(1,3-Dioxolan-2-yl)ethoxy]-2-methylidenepentanoic acid
CID 57026910
(2,2-Dimethyl-1,3-dioxolan-4-yl) 2-methylidenepentanoate
CID 70630750
(2-Butyl-1,3-dioxolan-2-yl) 2-methylidenebutanoate
CID 70631027
[2-Carboxyoxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylidenepentanoate
CID 88486977
5-(2-Acetyloxyethoxy)-5-ethoxy-2-methylidenepentanoic acid
CID 88505259
(2-Methoxy-2-methyl-1,3-dioxolan-4-yl) 2-methylidenebutanoate
CID 91327600

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate?
The IUPAC name of methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate (CID 11275451) is methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate.
What is the SMILES notation for methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate?
The canonical SMILES for methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate is C=C(CCC1OCCO1)C(=O)OC.
What is the InChIKey of methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate?
The InChIKey is KQBCGEJIFRYCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-7(9(10)11-2)3-4-8-12-5-6-13-8/h8H,1,3-6H2,2H3.
What are the key properties of methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate?
methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate has a molecular weight of 186.21 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dioxolan-2-yl)-2-methylidenebutanoate is sourced from PubChem (CID 11275451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).