2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate

C21H38O4 — CID 175495340

IUPAC2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate
SMILESC=C(C)C(=O)O.CCCCCCCCCC=C(CC)C(=O)OCCC
InChIInChI=1S/C17H32O2.C4H6O2/c1-4-7-8-9-10-11-12-13-14-16(6-3)17(18)19-15-5-2;1-3(2)4(5)6/h14H,4-13,15H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyWOWZZNNXLOTSBM-UHFFFAOYSA-N
MW354.53 g/mol
LogP6.06
Rot. Bonds13

About 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate

2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate (PubChem CID 175495340) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate.

Molecular Properties

Compound Name2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate
PubChem CID175495340
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate
SMILESC=C(C)C(=O)O.CCCCCCCCCC=C(CC)C(=O)OCCC
InChIInChI=1S/C17H32O2.C4H6O2/c1-4-7-8-9-10-11-12-13-14-16(6-3)17(18)19-15-5-2;1-3(2)4(5)6/h14H,4-13,15H2,1-3H3;1H2,2H3,(H,5,6)
InChIKeyWOWZZNNXLOTSBM-UHFFFAOYSA-N
XLogP6.06
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-ethyldodec-2-enoate
CID 175495341
heptyl 2-methylprop-2-enoate;2-methyldec-2-enoic acid
CID 159623260
propyl 2-methyltridec-2-enoate
CID 174821186
dodecyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 18508448
2-(2-methylprop-2-enoyloxy)ethyl 2-methylheptadec-2-enoate
CID 175232139
4-methylpentyl 2-ethyloct-2-enoate
CID 175129437
dodecyl 2-methylprop-2-enoate;propyl 2-methylprop-2-enoate
CID 87150170
methyl (E)-2-ethyldec-2-enoate
CID 25232141
2-methylprop-2-enoic acid;octadecyl 2-methylbut-2-enoate
CID 173433253
octyl 2-butylpentadec-2-enoate
CID 57047688
2-methylprop-2-enoic acid;octacosane
CID 158715869
heptyl 2-ethylpent-2-enoate
CID 175495324

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate?
The IUPAC name of 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate (CID 175495340) is 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate.
What is the SMILES notation for 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate?
The canonical SMILES for 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate is C=C(C)C(=O)O.CCCCCCCCCC=C(CC)C(=O)OCCC.
What is the InChIKey of 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate?
The InChIKey is WOWZZNNXLOTSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2.C4H6O2/c1-4-7-8-9-10-11-12-13-14-16(6-3)17(18)19-15-5-2;1-3(2)4(5)6/h14H,4-13,15H2,1-3H3;1H2,2H3,(H,5,6).
What are the key properties of 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate?
2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate has a molecular weight of 354.53 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enoic acid;propyl 2-ethyldodec-2-enoate is sourced from PubChem (CID 175495340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).