2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate

C21H38O4 — CID 19881997

IUPAC2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)CCCC.C=CC(=O)OCCCCCCC
InChIInChI=1S/C11H20O2.C10H18O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-3-5-6-7-8-9-12-10(11)4-2/h6,10H,3-5,7-9H2,1-2H3;4H,2-3,5-9H2,1H3
InChIKeyUGFMKDVHDANFFX-UHFFFAOYSA-N
MW354.53 g/mol
LogP5.62
Rot. Bonds14

About 2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate

2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate (PubChem CID 19881997) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is 2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
PubChem CID19881997
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
SMILESC=CC(=O)OCC(CC)CCCC.C=CC(=O)OCCCCCCC
InChIInChI=1S/C11H20O2.C10H18O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-3-5-6-7-8-9-12-10(11)4-2/h6,10H,3-5,7-9H2,1-2H3;4H,2-3,5-9H2,1H3
InChIKeyUGFMKDVHDANFFX-UHFFFAOYSA-N
XLogP5.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
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;hexyl prop-2-enoate
CID 87522127
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
2-butyldodecyl prop-2-enoate
CID 141303705
2-octyldecyl prop-2-enoate
CID 71353023
docosyl prop-2-enoate;henicosyl prop-2-enoate;icosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 159127322
hexyl prop-2-enoate
CID 17259
docosyl prop-2-enoate;henicosyl prop-2-enoate;tetracosyl prop-2-enoate;tricosyl prop-2-enoate
CID 161245650
decyl prop-2-enoate
CID 162172023
pentatriacontyl prop-2-enoate
CID 141309454
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669
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

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate?
The IUPAC name of 2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate (CID 19881997) is 2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate?
The canonical SMILES for 2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate is C=CC(=O)OCC(CC)CCCC.C=CC(=O)OCCCCCCC.
What is the InChIKey of 2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate?
The InChIKey is UGFMKDVHDANFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C10H18O2/c1-4-7-8-10(5-2)9-13-11(12)6-3;1-3-5-6-7-8-9-12-10(11)4-2/h6,10H,3-5,7-9H2,1-2H3;4H,2-3,5-9H2,1H3.
What are the key properties of 2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate?
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate has a molecular weight of 354.53 g/mol, XLogP of 5.62, 14 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;heptyl prop-2-enoate is sourced from PubChem (CID 19881997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).