ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate

C12H22O4 — CID 10036828

IUPACethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
SMILESCCOC(=O)C(CC)CCC1(C)OCCO1
InChIInChI=1S/C12H22O4/c1-4-10(11(13)14-5-2)6-7-12(3)15-8-9-16-12/h10H,4-9H2,1-3H3
InChIKeyWLAHXHOBIARABJ-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds6

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

ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate (PubChem CID 10036828) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
PubChem CID10036828
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate
SMILESCCOC(=O)C(CC)CCC1(C)OCCO1
InChIInChI=1S/C12H22O4/c1-4-10(11(13)14-5-2)6-7-12(3)15-8-9-16-12/h10H,4-9H2,1-3H3
InChIKeyWLAHXHOBIARABJ-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
The IUPAC name of ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate (CID 10036828) is ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate.
What is the SMILES notation for ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
The canonical SMILES for ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate is CCOC(=O)C(CC)CCC1(C)OCCO1.
What is the InChIKey of ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
The InChIKey is WLAHXHOBIARABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-4-10(11(13)14-5-2)6-7-12(3)15-8-9-16-12/h10H,4-9H2,1-3H3.
What are the key properties of ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate?
ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-(2-methyl-1,3-dioxolan-2-yl)butanoate is sourced from PubChem (CID 10036828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).