12-prop-2-enoyloxydodecyl 2-methylidenebutanoate

C20H34O4 — CID 129103082

IUPAC12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
SMILESC=CC(=O)OCCCCCCCCCCCCOC(=O)C(=C)CC
InChIInChI=1S/C20H34O4/c1-4-18(3)20(22)24-17-15-13-11-9-7-6-8-10-12-14-16-23-19(21)5-2/h5H,2-4,6-17H2,1H3
InChIKeyWICPVDUOYGAEER-UHFFFAOYSA-N
MW338.49 g/mol
LogP5.13
Rot. Bonds16

About 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate

12-prop-2-enoyloxydodecyl 2-methylidenebutanoate (PubChem CID 129103082) has the molecular formula C20H34O4 and a molecular weight of 338.49 g/mol. Its IUPAC name is 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate.

Molecular Properties

Compound Name12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
PubChem CID129103082
Molecular FormulaC20H34O4
Molecular Weight338.49 g/mol
Exact Mass338.25
IUPAC Name12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
SMILESC=CC(=O)OCCCCCCCCCCCCOC(=O)C(=C)CC
InChIInChI=1S/C20H34O4/c1-4-18(3)20(22)24-17-15-13-11-9-7-6-8-10-12-14-16-23-19(21)5-2/h5H,2-4,6-17H2,1H3
InChIKeyWICPVDUOYGAEER-UHFFFAOYSA-N
XLogP5.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.49
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate 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

10-prop-2-enoyloxydecyl 2-methylidenebutanoate
CID 129102751
2-prop-2-enoyloxyethyl 2-methylidenebutanoate
CID 57033268
butyl 2-methylidene-6-prop-2-enoyloxyhexanoate
CID 57068152
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
10-(2-methylprop-2-enoyloxy)decyl 2-methylprop-2-enoate;10-prop-2-enoyloxydecyl prop-2-enoate;12-prop-2-enoyloxydodecyl prop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162183490
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;9-prop-2-enoyloxynonyl prop-2-enoate
CID 160866067
3-prop-2-enoyloxypropyl 2-methylidenehexanoate
CID 56974872
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322

Frequently Asked Questions

What is the IUPAC name of 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate?
The IUPAC name of 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate (CID 129103082) is 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate.
What is the SMILES notation for 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate?
The canonical SMILES for 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate is C=CC(=O)OCCCCCCCCCCCCOC(=O)C(=C)CC.
What is the InChIKey of 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate?
The InChIKey is WICPVDUOYGAEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O4/c1-4-18(3)20(22)24-17-15-13-11-9-7-6-8-10-12-14-16-23-19(21)5-2/h5H,2-4,6-17H2,1H3.
What are the key properties of 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate?
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate has a molecular weight of 338.49 g/mol, XLogP of 5.13, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-prop-2-enoyloxydodecyl 2-methylidenebutanoate is sourced from PubChem (CID 129103082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).