(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol

C39H76O7 — CID 175437080

IUPAC(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C18H36O2.C18H32O2.C3H8O3/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/h2-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H2/b;7-6-,10-9-;
InChIKeyCSCSKZJLZVXOJE-QQIJKMQHSA-N
MW657.03 g/mol
LogP10.55
Rot. Bonds32

About (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol

(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol (PubChem CID 175437080) has the molecular formula C39H76O7 and a molecular weight of 657.03 g/mol. Its IUPAC name is (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
PubChem CID175437080
Molecular FormulaC39H76O7
Molecular Weight657.03 g/mol
Exact Mass656.56
IUPAC Name(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C18H36O2.C18H32O2.C3H8O3/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/h2-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H2/b;7-6-,10-9-;
InChIKeyCSCSKZJLZVXOJE-QQIJKMQHSA-N
XLogP10.55
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.03
LogP ≤ 510.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

(9Z,12Z)-octadeca-9,12-dienoic acid;bis(propane-1,2,3-triol)
CID 170352418
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
acetic acid;bis(octadec-9-enoic acid);propane-1,2,3-triol
CID 170849515
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
propane-1,2,3-triol;tris(tetradec-9-enoic acid)
CID 173239402
(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
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516

Frequently Asked Questions

What is the IUPAC name of (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol?
The IUPAC name of (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol (CID 175437080) is (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol.
What is the SMILES notation for (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol?
The canonical SMILES for (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol?
The InChIKey is CSCSKZJLZVXOJE-QQIJKMQHSA-N. The full InChI is InChI=1S/C18H36O2.C18H32O2.C3H8O3/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/h2-17H2,1H3,(H,19,20);6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3-6H,1-2H2/b;7-6-,10-9-;.
What are the key properties of (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol?
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol has a molecular weight of 657.03 g/mol, XLogP of 10.55, 32 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 175437080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).