acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol

C40H82O9 — CID 170849505

IUPACacetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C18H36O2.C17H34O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;4-1-3(6)2-5;1-2(3)4/h2-17H2,1H3,(H,19,20);2-16H2,1H3,(H,18,19);3-6H,1-2H2;1H3,(H,3,4)
InChIKeyDVAVQSSVCZCARB-UHFFFAOYSA-N
MW707.09 g/mol
LogP10.70
Rot. Bonds33

About acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol

acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol (PubChem CID 170849505) has the molecular formula C40H82O9 and a molecular weight of 707.09 g/mol. Its IUPAC name is acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol.

Molecular Properties

Compound Nameacetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol
PubChem CID170849505
Molecular FormulaC40H82O9
Molecular Weight707.09 g/mol
Exact Mass706.60
IUPAC Nameacetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol
SMILESCC(=O)O.CCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO
InChIInChI=1S/C18H36O2.C17H34O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;4-1-3(6)2-5;1-2(3)4/h2-17H2,1H3,(H,19,20);2-16H2,1H3,(H,18,19);3-6H,1-2H2;1H3,(H,3,4)
InChIKeyDVAVQSSVCZCARB-UHFFFAOYSA-N
XLogP10.70
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500707.09
LogP ≤ 510.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;tris(hexadecanoic acid);propane-1,2,3-triol
CID 160641402
acetic acid;decanoic acid;propane-1,2,3-triol
CID 159959131
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
dodecakis(octanoic acid);decakis(propane-1,2,3-triol)
CID 173131285
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(dodecanoic acid);pentakis(propane-1,2,3-triol)
CID 162108815

Frequently Asked Questions

What is the IUPAC name of acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol?
The IUPAC name of acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol (CID 170849505) is acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol.
What is the SMILES notation for acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol?
The canonical SMILES for acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol is CC(=O)O.CCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.OCC(O)CO.
What is the InChIKey of acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol?
The InChIKey is DVAVQSSVCZCARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O2.C17H34O2.C3H8O3.C2H4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;4-1-3(6)2-5;1-2(3)4/h2-17H2,1H3,(H,19,20);2-16H2,1H3,(H,18,19);3-6H,1-2H2;1H3,(H,3,4).
What are the key properties of acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol?
acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol has a molecular weight of 707.09 g/mol, XLogP of 10.70, 33 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;heptadecanoic acid;octadecanoic acid;propane-1,2,3-triol is sourced from PubChem (CID 170849505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).