heptakis(octadec-9-enoic acid);propane-1,2-diol

C129H246O16 — CID 173318203

IUPACheptakis(octadec-9-enoic acid);propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/7C18H34O2.C3H8O2/c7*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h7*9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3
InChIKeyLXMRPUNTDXBUOZ-UHFFFAOYSA-N
MW2053.37 g/mol
LogP42.12
Rot. Bonds106

About heptakis(octadec-9-enoic acid);propane-1,2-diol

heptakis(octadec-9-enoic acid);propane-1,2-diol (PubChem CID 173318203) has the molecular formula C129H246O16 and a molecular weight of 2053.37 g/mol. Its IUPAC name is heptakis(octadec-9-enoic acid);propane-1,2-diol.

Molecular Properties

Compound Nameheptakis(octadec-9-enoic acid);propane-1,2-diol
PubChem CID173318203
Molecular FormulaC129H246O16
Molecular Weight2053.37 g/mol
Exact Mass2051.84
IUPAC Nameheptakis(octadec-9-enoic acid);propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O
InChIInChI=1S/7C18H34O2.C3H8O2/c7*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h7*9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3
InChIKeyLXMRPUNTDXBUOZ-UHFFFAOYSA-N
XLogP42.12
TPSA301.56 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds106
Heavy Atoms145
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002053.37
LogP ≤ 542.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

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
octacosanoic acid;propane-1,2-diol
CID 161425866
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
tris(decanoic acid);propane-1,2-diol
CID 159441800
(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol
CID 57346745
(Z)-docos-13-enoic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 175940096
ethanol;(Z)-octadec-9-enoic acid
CID 86591822
(E)-octadec-8-enoic acid
CID 5282758
(Z)-icos-10-enoic acid
CID 14513469

Frequently Asked Questions

What is the IUPAC name of heptakis(octadec-9-enoic acid);propane-1,2-diol?
The IUPAC name of heptakis(octadec-9-enoic acid);propane-1,2-diol (CID 173318203) is heptakis(octadec-9-enoic acid);propane-1,2-diol.
What is the SMILES notation for heptakis(octadec-9-enoic acid);propane-1,2-diol?
The canonical SMILES for heptakis(octadec-9-enoic acid);propane-1,2-diol is CC(O)CO.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.CCCCCCCCC=CCCCCCCCC(=O)O.
What is the InChIKey of heptakis(octadec-9-enoic acid);propane-1,2-diol?
The InChIKey is LXMRPUNTDXBUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/7C18H34O2.C3H8O2/c7*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-3(5)2-4/h7*9-10H,2-8,11-17H2,1H3,(H,19,20);3-5H,2H2,1H3.
What are the key properties of heptakis(octadec-9-enoic acid);propane-1,2-diol?
heptakis(octadec-9-enoic acid);propane-1,2-diol has a molecular weight of 2053.37 g/mol, XLogP of 42.12, 106 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for heptakis(octadec-9-enoic acid);propane-1,2-diol is sourced from PubChem (CID 173318203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).