ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate

C10H16O4 — CID 15695835

IUPACethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1C[C@@H](C)OCO1
InChIInChI=1S/C10H16O4/c1-3-12-10(11)5-4-9-6-8(2)13-7-14-9/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+/t8-,9+/m1/s1
InChIKeyXXGCOOYWPJNFTP-VJIGKBMESA-N
MW200.23 g/mol
LogP1.26
Rot. Bonds3

About ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate

ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate (PubChem CID 15695835) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate
PubChem CID15695835
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/[C@H]1C[C@@H](C)OCO1
InChIInChI=1S/C10H16O4/c1-3-12-10(11)5-4-9-6-8(2)13-7-14-9/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+/t8-,9+/m1/s1
InChIKeyXXGCOOYWPJNFTP-VJIGKBMESA-N
XLogP1.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.26
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 ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate (CID 15695835) is ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate is CCOC(=O)/C=C/[C@H]1C[C@@H](C)OCO1.
What is the InChIKey of ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate?
The InChIKey is XXGCOOYWPJNFTP-VJIGKBMESA-N. The full InChI is InChI=1S/C10H16O4/c1-3-12-10(11)5-4-9-6-8(2)13-7-14-9/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+/t8-,9+/m1/s1.
What are the key properties of ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate has a molecular weight of 200.23 g/mol, XLogP of 1.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R,6R)-6-methyl-1,3-dioxan-4-yl]prop-2-enoate is sourced from PubChem (CID 15695835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).