(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid

C27H42O4 — CID 164897777

IUPAC(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C9H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7(9(10)11)8-5-3-2-4-6-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-6H,1H2,(H,10,11)/b10-9-;
InChIKeyQQELBYYJMZEXEI-KVVVOXFISA-N
MW430.63 g/mol
LogP7.89
Rot. Bonds17

About (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid

(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid (PubChem CID 164897777) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid
PubChem CID164897777
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid
SMILESC=C(C(=O)O)c1ccccc1.CCCCCCCC/C=C\CCCCCCCC(=O)O
InChIInChI=1S/C18H34O2.C9H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7(9(10)11)8-5-3-2-4-6-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-6H,1H2,(H,10,11)/b10-9-;
InChIKeyQQELBYYJMZEXEI-KVVVOXFISA-N
XLogP7.89
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

benzoic acid;tris(octadec-9-enoic acid)
CID 161443012
octadec-9-enoic acid;phenylmethanol
CID 67916229
(Z)-octadec-9-enoic acid;styrene
CID 169085427
formaldehyde;octadec-9-enoic acid
CID 159210703
ethene;octadec-9-enoic acid
CID 173100265
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469
(Z)-hexadec-6-enoic acid;bis((Z)-hexadec-9-enoic acid)
CID 87285116
docosa-7,15-dienoic acid
CID 71359760
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
decanoic acid;octadec-9-enoic acid
CID 173212255

Frequently Asked Questions

What is the IUPAC name of (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid?
The IUPAC name of (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid (CID 164897777) is (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid.
What is the SMILES notation for (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid?
The canonical SMILES for (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid is C=C(C(=O)O)c1ccccc1.CCCCCCCC/C=C\CCCCCCCC(=O)O.
What is the InChIKey of (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid?
The InChIKey is QQELBYYJMZEXEI-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C9H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-7(9(10)11)8-5-3-2-4-6-8/h9-10H,2-8,11-17H2,1H3,(H,19,20);2-6H,1H2,(H,10,11)/b10-9-;.
What are the key properties of (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid?
(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid has a molecular weight of 430.63 g/mol, XLogP of 7.89, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid is sourced from PubChem (CID 164897777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).