ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate

C11H20O4 — CID 57435338

IUPACethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate
SMILESCCOC(=O)CCC(C)(C)C1OCCO1
InChIInChI=1S/C11H20O4/c1-4-13-9(12)5-6-11(2,3)10-14-7-8-15-10/h10H,4-8H2,1-3H3
InChIKeyJVCIEMGQWKDSCK-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.73
Rot. Bonds5

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

ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate (PubChem CID 57435338) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate
PubChem CID57435338
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Nameethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate
SMILESCCOC(=O)CCC(C)(C)C1OCCO1
InChIInChI=1S/C11H20O4/c1-4-13-9(12)5-6-11(2,3)10-14-7-8-15-10/h10H,4-8H2,1-3H3
InChIKeyJVCIEMGQWKDSCK-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate?
The IUPAC name of ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate (CID 57435338) is ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate.
What is the SMILES notation for ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate?
The canonical SMILES for ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate is CCOC(=O)CCC(C)(C)C1OCCO1.
What is the InChIKey of ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate?
The InChIKey is JVCIEMGQWKDSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-4-13-9(12)5-6-11(2,3)10-14-7-8-15-10/h10H,4-8H2,1-3H3.
What are the key properties of ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate?
ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate has a molecular weight of 216.28 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dioxolan-2-yl)-4-methylpentanoate is sourced from PubChem (CID 57435338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).