dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate

C22H36O6 — CID 174785474

IUPACdodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate
SMILESC=CC(=O)OC(=O)C(=C)OC.C=CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C15H28O2.C7H8O4/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-4-6(8)11-7(9)5(2)10-3/h4H,2-3,5-14H2,1H3;4H,1-2H2,3H3
InChIKeyPANJBTMEXYWTBO-UHFFFAOYSA-N
MW396.52 g/mol
LogP5.04
Rot. Bonds15

About dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate

dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate (PubChem CID 174785474) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate.

Molecular Properties

Compound Namedodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate
PubChem CID174785474
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Namedodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate
SMILESC=CC(=O)OC(=O)C(=C)OC.C=CC(=O)OCCCCCCCCCCCC
InChIInChI=1S/C15H28O2.C7H8O4/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-4-6(8)11-7(9)5(2)10-3/h4H,2-3,5-14H2,1H3;4H,1-2H2,3H3
InChIKeyPANJBTMEXYWTBO-UHFFFAOYSA-N
XLogP5.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.52
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

pentatriacontyl prop-2-enoate
CID 141309454
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
decyl prop-2-enoate
CID 162172023
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate;tridecyl prop-2-enoate
CID 159575283
azane;octyl prop-2-enoate
CID 175482602
hexadecyl prop-2-enoate;hydrofluoride
CID 159337716
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340
10-prop-2-enoyloxydecyl 2-methylidenebutanoate
CID 129102751
12-prop-2-enoyloxydodecyl 2-methylidenebutanoate
CID 129103082

Frequently Asked Questions

What is the IUPAC name of dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate?
The IUPAC name of dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate (CID 174785474) is dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate.
What is the SMILES notation for dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate?
The canonical SMILES for dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate is C=CC(=O)OC(=O)C(=C)OC.C=CC(=O)OCCCCCCCCCCCC.
What is the InChIKey of dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate?
The InChIKey is PANJBTMEXYWTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2.C7H8O4/c1-3-5-6-7-8-9-10-11-12-13-14-17-15(16)4-2;1-4-6(8)11-7(9)5(2)10-3/h4H,2-3,5-14H2,1H3;4H,1-2H2,3H3.
What are the key properties of dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate?
dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate has a molecular weight of 396.52 g/mol, XLogP of 5.04, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl prop-2-enoate;prop-2-enoyl 2-methoxyprop-2-enoate is sourced from PubChem (CID 174785474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).