(5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate

C13H22O4 — CID 123958782

IUPAC(5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate
SMILESCCC1(COC(=O)C=CC(C)C)COCOC1
InChIInChI=1S/C13H22O4/c1-4-13(7-15-10-16-8-13)9-17-12(14)6-5-11(2)3/h5-6,11H,4,7-10H2,1-3H3
InChIKeyHDILMSMXWYIBHY-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.14
Rot. Bonds5

About (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate

(5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate (PubChem CID 123958782) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate.

Molecular Properties

Compound Name(5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate
PubChem CID123958782
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate
SMILESCCC1(COC(=O)C=CC(C)C)COCOC1
InChIInChI=1S/C13H22O4/c1-4-13(7-15-10-16-8-13)9-17-12(14)6-5-11(2)3/h5-6,11H,4,7-10H2,1-3H3
InChIKeyHDILMSMXWYIBHY-UHFFFAOYSA-N
XLogP2.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.14
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 (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate?
The IUPAC name of (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate (CID 123958782) is (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate.
What is the SMILES notation for (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate?
The canonical SMILES for (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate is CCC1(COC(=O)C=CC(C)C)COCOC1.
What is the InChIKey of (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate?
The InChIKey is HDILMSMXWYIBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-13(7-15-10-16-8-13)9-17-12(14)6-5-11(2)3/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate?
(5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate has a molecular weight of 242.31 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-1,3-dioxan-5-yl)methyl 4-methylpent-2-enoate is sourced from PubChem (CID 123958782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).