2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid

C34H62O6 — CID 163805696

IUPAC2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid
SMILESC=C(C)C(=O)OC.C=CC(=O)OCC(CC)CCCC.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C11H20O2.C5H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-8-10(5-2)9-13-11(12)6-3;1-4(2)5(6)7-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);6,10H,3-5,7-9H2,1-2H3;1H2,2-3H3/b10-9-;;
InChIKeyNIVOMBOLBQTWJA-XXAVUKJNSA-N
MW566.86 g/mol
LogP9.78
Rot. Bonds23

About 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid

2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid (PubChem CID 163805696) has the molecular formula C34H62O6 and a molecular weight of 566.86 g/mol. Its IUPAC name is 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid
PubChem CID163805696
Molecular FormulaC34H62O6
Molecular Weight566.86 g/mol
Exact Mass566.45
IUPAC Name2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid
SMILESC=C(C)C(=O)OC.C=CC(=O)OCC(CC)CCCC.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C11H20O2.C5H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-8-10(5-2)9-13-11(12)6-3;1-4(2)5(6)7-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);6,10H,3-5,7-9H2,1-2H3;1H2,2-3H3/b10-9-;;
InChIKeyNIVOMBOLBQTWJA-XXAVUKJNSA-N
XLogP9.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.86
LogP ≤ 59.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethylhexyl prop-2-enoate;hexyl 2-methylprop-2-enoate
CID 88669933
[(2S)-2-ethylhexyl] prop-2-enoate
CID 6994086
2-ethylhexyl prop-2-enoate;heptyl prop-2-enoate
CID 19881997
2-ethylhexyl prop-2-enoate;hexyl prop-2-enoate
CID 87522127
2-ethylhexyl octadec-2-enoate
CID 91463457
2-butyldodecyl prop-2-enoate
CID 141303705
10-(octadec-9-enoyloxymethyl)octadecanoic acid
CID 151980267
1-O-[(E)-dodec-2-enyl] 4-O-(2-ethylhexyl) (E)-but-2-enedioate
CID 91701294
9-ethyloctadec-12-enoic acid
CID 91579793
octadecakis(decanoic acid);bis(2-ethylhexyl decanoate)
CID 174052899
ethenyl acetate;2-ethylhexyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852324
[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid (CID 163805696) is 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid is C=C(C)C(=O)OC.C=CC(=O)OCC(CC)CCCC.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid?
The InChIKey is NIVOMBOLBQTWJA-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H34O2.C11H20O2.C5H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-7-8-10(5-2)9-13-11(12)6-3;1-4(2)5(6)7-3/h9-10H,2-8,11-17H2,1H3,(H,19,20);6,10H,3-5,7-9H2,1-2H3;1H2,2-3H3/b10-9-;;.
What are the key properties of 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid?
2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid has a molecular weight of 566.86 g/mol, XLogP of 9.78, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl prop-2-enoate;methyl 2-methylprop-2-enoate;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 163805696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).