acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol

C41H80O9 — CID 170849515

IUPACacetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/2C18H34O2.C3H8O3.C2H4O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4)
InChIKeyPZJSXNBHTAKXRX-UHFFFAOYSA-N
MW717.08 g/mol
LogP10.64
Rot. Bonds32

About acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol

acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol (PubChem CID 170849515) has the molecular formula C41H80O9 and a molecular weight of 717.08 g/mol. Its IUPAC name is acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol.

Molecular Properties

Compound Nameacetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
PubChem CID170849515
Molecular FormulaC41H80O9
Molecular Weight717.08 g/mol
Exact Mass716.58
IUPAC Nameacetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/2C18H34O2.C3H8O3.C2H4O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4)
InChIKeyPZJSXNBHTAKXRX-UHFFFAOYSA-N
XLogP10.64
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.08
LogP ≤ 510.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

acetic acid;tris((Z)-octadec-9-enoic acid);propane-1,2,3-triol
CID 158015125
acetic acid;octadec-9-enoic acid;propane-1,2,3-triol;tetradecanoic acid
CID 170849518
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
propane-1,2,3-triol;tris(tetradec-6-enoic acid)
CID 173409589
decakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 158491758
tris((Z)-octadec-9-enoic acid);heptakis(propane-1,2,3-triol)
CID 160707384
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol
CID 170849508
(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096
butane-1,2-diol;octadec-9-enoic acid
CID 173033220

Frequently Asked Questions

What is the IUPAC name of acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol?
The IUPAC name of acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol (CID 170849515) is acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol.
What is the SMILES notation for acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol?
The canonical SMILES for acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol is CC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol?
The InChIKey is PZJSXNBHTAKXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H34O2.C3H8O3.C2H4O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;4-1-3(6)2-5;1-2(3)4/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);3-6H,1-2H2;1H3,(H,3,4).
What are the key properties of acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol?
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol has a molecular weight of 717.08 g/mol, XLogP of 10.64, 32 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol is sourced from PubChem (CID 170849515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).