ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate

C27H48O5 — CID 174977721

IUPACethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate
SMILESC=C(C)C(=O)OCC.C=CC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O3.C6H10O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20(22)4-2;1-4-8-6(7)5(2)3/h4H,2-3,5-19H2,1H3;2,4H2,1,3H3
InChIKeyVTBMLKANZWKHHB-UHFFFAOYSA-N
MW452.68 g/mol
LogP7.63
Rot. Bonds19

About ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate

ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate (PubChem CID 174977721) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate.

Molecular Properties

Compound Nameethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate
PubChem CID174977721
Molecular FormulaC27H48O5
Molecular Weight452.68 g/mol
Exact Mass452.35
IUPAC Nameethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate
SMILESC=C(C)C(=O)OCC.C=CC(=O)OC(=O)CCCCCCCCCCCCCCCCC
InChIInChI=1S/C21H38O3.C6H10O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20(22)4-2;1-4-8-6(7)5(2)3/h4H,2-3,5-19H2,1H3;2,4H2,1,3H3
InChIKeyVTBMLKANZWKHHB-UHFFFAOYSA-N
XLogP7.63
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.68
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

prop-2-enoyl tetradecanoate
CID 157201572
2-methylprop-2-enoyl decanoate;zinc
CID 174880295
2-methylprop-2-enoyl dodecanoate;zinc
CID 175007259
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
2-(2-methylprop-2-enoyloxy)ethyl docosanoate
CID 135130314
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
prop-2-enoyl 2-methylideneheptanoate
CID 87194277
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
dihexadecanoyl but-2-enedioate
CID 90876992
dihexadecanoyl (Z)-but-2-enedioate
CID 87225490
2-methylprop-2-enoyl octadecanoate;1-[2-(2-prop-2-enoyloxypropoxy)propoxy]propan-2-yl prop-2-enoate
CID 174942339

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate?
The IUPAC name of ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate (CID 174977721) is ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate.
What is the SMILES notation for ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate?
The canonical SMILES for ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate is C=C(C)C(=O)OCC.C=CC(=O)OC(=O)CCCCCCCCCCCCCCCCC.
What is the InChIKey of ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate?
The InChIKey is VTBMLKANZWKHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O3.C6H10O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(23)24-20(22)4-2;1-4-8-6(7)5(2)3/h4H,2-3,5-19H2,1H3;2,4H2,1,3H3.
What are the key properties of ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate?
ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate has a molecular weight of 452.68 g/mol, XLogP of 7.63, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylprop-2-enoate;prop-2-enoyl octadecanoate is sourced from PubChem (CID 174977721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).