octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

C30H54O9 — CID 173077615

IUPACoctadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H34O2.C12H20O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);16H,4-8H2,1-3H3
InChIKeyCIUMMGQWKUBPCF-UHFFFAOYSA-N
MW558.75 g/mol
LogP6.30
Rot. Bonds23

About octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate

octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 173077615) has the molecular formula C30H54O9 and a molecular weight of 558.75 g/mol. Its IUPAC name is octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nameoctadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID173077615
Molecular FormulaC30H54O9
Molecular Weight558.75 g/mol
Exact Mass558.38
IUPAC Nameoctadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate
SMILESCCCCCCCCC=CCCCCCCCC(=O)O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
InChIInChI=1S/C18H34O2.C12H20O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);16H,4-8H2,1-3H3
InChIKeyCIUMMGQWKUBPCF-UHFFFAOYSA-N
XLogP6.30
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
decanoic acid;(Z)-octadec-9-enoic acid;octanoic acid
CID 160959811
(Z)-henicos-10-enoic acid
CID 171117696
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186
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

Frequently Asked Questions

What is the IUPAC name of octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate (CID 173077615) is octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is CCCCCCCCC=CCCCCCCCC(=O)O.CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC.
What is the InChIKey of octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is CIUMMGQWKUBPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O2.C12H20O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h9-10H,2-8,11-17H2,1H3,(H,19,20);16H,4-8H2,1-3H3.
What are the key properties of octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate?
octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 558.75 g/mol, XLogP of 6.30, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for octadec-9-enoic acid;triethyl 2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 173077615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).