acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol

C38H76O9 — CID 170849508

IUPACacetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCCCCCCCC/C=C\C(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C17H32O2.C16H32O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5;1-2(3)4/h15-16H,2-14H2,1H3,(H,18,19);2-15H2,1H3,(H,17,18);3-6H,1-2H2;1H3,(H,3,4)/b16-15-;;;
InChIKeyASDPOTGBZMBBQK-SWJSCKDZSA-N
MW677.02 g/mol
LogP9.69
Rot. Bonds30

About acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol

acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol (PubChem CID 170849508) has the molecular formula C38H76O9 and a molecular weight of 677.02 g/mol. Its IUPAC name is acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Nameacetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol
PubChem CID170849508
Molecular FormulaC38H76O9
Molecular Weight677.02 g/mol
Exact Mass676.55
IUPAC Nameacetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCCCCCCCC/C=C\C(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C17H32O2.C16H32O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5;1-2(3)4/h15-16H,2-14H2,1H3,(H,18,19);2-15H2,1H3,(H,17,18);3-6H,1-2H2;1H3,(H,3,4)/b16-15-;;;
InChIKeyASDPOTGBZMBBQK-SWJSCKDZSA-N
XLogP9.69
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.02
LogP ≤ 59.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol with MolForge

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Related Compounds

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-6-enoic acid)
CID 173409589
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686
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;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 170849505
acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol
CID 160641402
acetic acid;decanoic acid;propane-1,2,3-triol
CID 159959131
(9Z,12Z)-octadeca-9,12-dienoic acid;octadecanoic acid;propane-1,2,3-triol
CID 175437080

Frequently Asked Questions

What is the IUPAC name of acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol?
The IUPAC name of acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol (CID 170849508) is acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol.
What is the SMILES notation for acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol?
The canonical SMILES for acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol is CC(=O)O.CCCCCCCCCCCCCC/C=C\C(=O)O.CCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol?
The InChIKey is ASDPOTGBZMBBQK-SWJSCKDZSA-N. The full InChI is InChI=1S/C17H32O2.C16H32O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;4-1-3(6)2-5;1-2(3)4/h15-16H,2-14H2,1H3,(H,18,19);2-15H2,1H3,(H,17,18);3-6H,1-2H2;1H3,(H,3,4)/b16-15-;;;.
What are the key properties of acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol?
acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol has a molecular weight of 677.02 g/mol, XLogP of 9.69, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 170849508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).