methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate

C9H14O4 — CID 10261837

IUPACmethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate
SMILESCOC(=O)C/C=C1\COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h4H,5-6H2,1-3H3/b7-4+
InChIKeyQUZNIJVALVQHCV-QPJJXVBHSA-N
MW186.21 g/mol
LogP1.22
Rot. Bonds2

About methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate

methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate (PubChem CID 10261837) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate.

Molecular Properties

Compound Namemethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate
PubChem CID10261837
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate
SMILESCOC(=O)C/C=C1\COC(C)(C)O1
InChIInChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h4H,5-6H2,1-3H3/b7-4+
InChIKeyQUZNIJVALVQHCV-QPJJXVBHSA-N
XLogP1.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,5-Dimethoxy-2,5-dihydrofuran-2-yl)methyl acetate
CID 12809174
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 10921229
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
ethyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)-2-oxopropanoate
CID 67235684
methyl (Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 5363642
Methyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 6368476
[(E)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enyl] acetate
CID 135315549
ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate
CID 14940746
ethyl (E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-enoate
CID 22831652
Methyl 3-(5-methoxy-2,5-dihydro-2-furylidene)propionate
CID 23266343
4-Ethylidene-5-(1-methoxyethenyl)-1,3-dioxolan-2-one
CID 91192097
(2,5-Dimethoxy-5-methylfuran-2-yl)methyl acetate
CID 134854571

Frequently Asked Questions

What is the IUPAC name of methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate?
The IUPAC name of methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate (CID 10261837) is methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate.
What is the SMILES notation for methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate?
The canonical SMILES for methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate is COC(=O)C/C=C1\COC(C)(C)O1.
What is the InChIKey of methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate?
The InChIKey is QUZNIJVALVQHCV-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h4H,5-6H2,1-3H3/b7-4+.
What are the key properties of methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate?
methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate has a molecular weight of 186.21 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3E)-3-(2,2-dimethyl-1,3-dioxolan-4-ylidene)propanoate is sourced from PubChem (CID 10261837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).