benzoic acid;tris(octadec-9-enoic acid)

C61H108O8 — CID 161443012

IUPACbenzoic acid;tris(octadec-9-enoic acid)
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/3C18H34O2.C7H6O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-7(9)6-4-2-1-3-5-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H,(H,8,9)
InChIKeyVZNLZEZWPDIWCL-UHFFFAOYSA-N
MW969.53 g/mol
LogP19.71
Rot. Bonds46

About benzoic acid;tris(octadec-9-enoic acid)

benzoic acid;tris(octadec-9-enoic acid) (PubChem CID 161443012) has the molecular formula C61H108O8 and a molecular weight of 969.53 g/mol. Its IUPAC name is benzoic acid;tris(octadec-9-enoic acid).

Molecular Properties

Compound Namebenzoic acid;tris(octadec-9-enoic acid)
PubChem CID161443012
Molecular FormulaC61H108O8
Molecular Weight969.53 g/mol
Exact Mass968.80
IUPAC Namebenzoic acid;tris(octadec-9-enoic acid)
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.O=C(O)c1ccccc1
InChIInChI=1S/3C18H34O2.C7H6O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-7(9)6-4-2-1-3-5-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H,(H,8,9)
InChIKeyVZNLZEZWPDIWCL-UHFFFAOYSA-N
XLogP19.71
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500969.53
LogP ≤ 519.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(Z)-octadec-9-enoic acid;2-phenylprop-2-enoic acid
CID 164897777
octadec-9-enoic acid;phenylmethanol
CID 67916229
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
triacont-6-enoic acid
CID 169276816
(E)-nonadec-7-enoic acid
CID 5312514

Frequently Asked Questions

What is the IUPAC name of benzoic acid;tris(octadec-9-enoic acid)?
The IUPAC name of benzoic acid;tris(octadec-9-enoic acid) (CID 161443012) is benzoic acid;tris(octadec-9-enoic acid).
What is the SMILES notation for benzoic acid;tris(octadec-9-enoic acid)?
The canonical SMILES for benzoic acid;tris(octadec-9-enoic acid) is CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;tris(octadec-9-enoic acid)?
The InChIKey is VZNLZEZWPDIWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H34O2.C7H6O2/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;8-7(9)6-4-2-1-3-5-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1-5H,(H,8,9).
What are the key properties of benzoic acid;tris(octadec-9-enoic acid)?
benzoic acid;tris(octadec-9-enoic acid) has a molecular weight of 969.53 g/mol, XLogP of 19.71, 46 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;tris(octadec-9-enoic acid) is sourced from PubChem (CID 161443012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).