methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate

C10H16O4 — CID 11052634

IUPACmethyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(C)OCCCO1
InChIInChI=1S/C10H16O4/c1-10(13-7-4-8-14-10)6-3-5-9(11)12-2/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyGPVLPHULAWBXJE-HWKANZROSA-N
MW200.23 g/mol
LogP1.26
Rot. Bonds3

About methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate

methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate (PubChem CID 11052634) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate
PubChem CID11052634
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namemethyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate
SMILESCOC(=O)/C=C/CC1(C)OCCCO1
InChIInChI=1S/C10H16O4/c1-10(13-7-4-8-14-10)6-3-5-9(11)12-2/h3,5H,4,6-8H2,1-2H3/b5-3+
InChIKeyGPVLPHULAWBXJE-HWKANZROSA-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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Related Compounds

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ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate?
The IUPAC name of methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate (CID 11052634) is methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate.
What is the SMILES notation for methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate?
The canonical SMILES for methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate is COC(=O)/C=C/CC1(C)OCCCO1.
What is the InChIKey of methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate?
The InChIKey is GPVLPHULAWBXJE-HWKANZROSA-N. The full InChI is InChI=1S/C10H16O4/c1-10(13-7-4-8-14-10)6-3-5-9(11)12-2/h3,5H,4,6-8H2,1-2H3/b5-3+.
What are the key properties of methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate?
methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-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 methyl (E)-4-(2-methyl-1,3-dioxan-2-yl)but-2-enoate is sourced from PubChem (CID 11052634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).