ethyl (Z)-octadec-9-enoate;propanoic acid

C23H44O4 — CID 86601844

IUPACethyl (Z)-octadec-9-enoate;propanoic acid
SMILESCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O2.C3H6O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-3(4)5/h11-12H,3-10,13-19H2,1-2H3;2H2,1H3,(H,4,5)/b12-11-;
InChIKeyIDTIUHWUMQLJGI-AFEZEDKISA-N
MW384.60 g/mol
LogP7.07
Rot. Bonds17

About ethyl (Z)-octadec-9-enoate;propanoic acid

ethyl (Z)-octadec-9-enoate;propanoic acid (PubChem CID 86601844) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is ethyl (Z)-octadec-9-enoate;propanoic acid.

Molecular Properties

Compound Nameethyl (Z)-octadec-9-enoate;propanoic acid
PubChem CID86601844
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Nameethyl (Z)-octadec-9-enoate;propanoic acid
SMILESCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C20H38O2.C3H6O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-3(4)5/h11-12H,3-10,13-19H2,1-2H3;2H2,1H3,(H,4,5)/b12-11-;
InChIKeyIDTIUHWUMQLJGI-AFEZEDKISA-N
XLogP7.07
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl octadeca-9,11-dienoate
CID 71333061
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434
ethyl (E)-tridec-4-enoate
CID 10944557
ethoxycarbonyl octadec-9-enoate
CID 173332597
6-O-[(E)-dec-4-enyl] 1-O-dodecyl hexanedioate
CID 91715844

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-octadec-9-enoate;propanoic acid?
The IUPAC name of ethyl (Z)-octadec-9-enoate;propanoic acid (CID 86601844) is ethyl (Z)-octadec-9-enoate;propanoic acid.
What is the SMILES notation for ethyl (Z)-octadec-9-enoate;propanoic acid?
The canonical SMILES for ethyl (Z)-octadec-9-enoate;propanoic acid is CCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (Z)-octadec-9-enoate;propanoic acid?
The InChIKey is IDTIUHWUMQLJGI-AFEZEDKISA-N. The full InChI is InChI=1S/C20H38O2.C3H6O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2;1-2-3(4)5/h11-12H,3-10,13-19H2,1-2H3;2H2,1H3,(H,4,5)/b12-11-;.
What are the key properties of ethyl (Z)-octadec-9-enoate;propanoic acid?
ethyl (Z)-octadec-9-enoate;propanoic acid has a molecular weight of 384.60 g/mol, XLogP of 7.07, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-octadec-9-enoate;propanoic acid is sourced from PubChem (CID 86601844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).