2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate

C21H38O4 — CID 88669933

IUPAC2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC.C=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C11H20O2.C10H18O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-4-5-6-7-8-12-10(11)9(2)3/h6,10H,3-5,7-9H2,1-2H3;2,4-8H2,1,3H3
InChIKeyINGHIXCRQUPILS-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.62
Rot. Bonds13

About 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate

2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate (PubChem CID 88669933) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
PubChem CID88669933
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCC.C=CC(=O)OCC(CC)CCCC
InChIInChI=1S/C11H20O2.C10H18O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-4-5-6-7-8-12-10(11)9(2)3/h6,10H,3-5,7-9H2,1-2H3;2,4-8H2,1,3H3
InChIKeyINGHIXCRQUPILS-UHFFFAOYSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.62
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'}

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Related Compounds

2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
dodecyl 2-methylprop-2-enoate;ethane;2-ethylhexyl 2-methylprop-2-enoate;4-hydroxybutyl prop-2-enoate;bis(2-hydroxyethyl prop-2-enoate)
CID 167596722
butyl 2-methylprop-2-enoate;2-ethylbutyl prop-2-enoate
CID 88771560
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
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;dodecyl 2-methylprop-2-enoate;2-ethylhexyl 2-methylprop-2-enoate;2-ethylhexyl prop-2-enoate;2-hydroxyethyl prop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 159327689
5-ethyloctadecyl 2-methylprop-2-enoate
CID 87137443
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-butyldodecyl prop-2-enoate
CID 141303705

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate?
The IUPAC name of 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate (CID 88669933) is 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate?
The canonical SMILES for 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCC.C=CC(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate?
The InChIKey is INGHIXCRQUPILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C10H18O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-4-5-6-7-8-12-10(11)9(2)3/h6,10H,3-5,7-9H2,1-2H3;2,4-8H2,1,3H3.
What are the key properties of 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate?
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate has a molecular weight of 354.53 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 88669933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).