(2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate

C11H16O3 — CID 54477396

IUPAC(2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate
SMILESCC=CC(=O)OCC1(C)CCC=CO1
InChIInChI=1S/C11H16O3/c1-3-6-10(12)13-9-11(2)7-4-5-8-14-11/h3,5-6,8H,4,7,9H2,1-2H3
InChIKeyXMOCBSKRSXDCBA-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.19
Rot. Bonds3

About (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate

(2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate (PubChem CID 54477396) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate.

Molecular Properties

Compound Name(2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate
PubChem CID54477396
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate
SMILESCC=CC(=O)OCC1(C)CCC=CO1
InChIInChI=1S/C11H16O3/c1-3-6-10(12)13-9-11(2)7-4-5-8-14-11/h3,5-6,8H,4,7,9H2,1-2H3
InChIKeyXMOCBSKRSXDCBA-UHFFFAOYSA-N
XLogP2.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyloxiran-2-yl)methyl but-2-enoate
CID 85377354
(4-ethyl-2-oxo-1,3-oxazolidin-4-yl)methyl (Z)-but-2-enoate
CID 15859264
1-(6,6-dimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 57239950
bis[(3-methyloxetan-3-yl)methyl] (E)-but-2-enedioate
CID 90456001
ethyl (E)-but-2-enoate;methanamine
CID 88817268
2-[2-(trifluoromethyl)oxiran-2-yl]ethyl but-2-enoate
CID 150538124
[3-[(Z)-but-2-enoyl]oxy-2-[[(Z)-but-2-enoyl]oxymethyl]propyl] (Z)-but-2-enoate
CID 101312278
2-[(E)-but-2-enoyl]oxyethyl (E)-but-2-enoate;ethane-1,2-diol
CID 87089825
(2-ethoxy-2-oxoethyl) (E)-but-2-enoate
CID 22635026
cyclopropylmethyl (E)-but-2-enoate
CID 15625753
[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl] (E)-but-2-enoate
CID 7698948
(2,3-dimethyloxiran-2-yl) but-2-enoate
CID 174640587

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate?
The IUPAC name of (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate (CID 54477396) is (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate.
What is the SMILES notation for (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate?
The canonical SMILES for (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate is CC=CC(=O)OCC1(C)CCC=CO1.
What is the InChIKey of (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate?
The InChIKey is XMOCBSKRSXDCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-6-10(12)13-9-11(2)7-4-5-8-14-11/h3,5-6,8H,4,7,9H2,1-2H3.
What are the key properties of (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate?
(2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate has a molecular weight of 196.25 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydropyran-2-yl)methyl but-2-enoate is sourced from PubChem (CID 54477396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).