octacosanoic acid;propane-1,2-diol

C31H64O4 — CID 161425866

IUPACoctacosanoic acid;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H56O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30;1-3(5)2-4/h2-27H2,1H3,(H,29,30);3-5H,2H2,1H3
InChIKeyVXISUVQFNFEYRP-UHFFFAOYSA-N
MW500.85 g/mol
LogP9.59
Rot. Bonds27

About octacosanoic acid;propane-1,2-diol

octacosanoic acid;propane-1,2-diol (PubChem CID 161425866) has the molecular formula C31H64O4 and a molecular weight of 500.85 g/mol. Its IUPAC name is octacosanoic acid;propane-1,2-diol.

Molecular Properties

Compound Nameoctacosanoic acid;propane-1,2-diol
PubChem CID161425866
Molecular FormulaC31H64O4
Molecular Weight500.85 g/mol
Exact Mass500.48
IUPAC Nameoctacosanoic acid;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H56O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30;1-3(5)2-4/h2-27H2,1H3,(H,29,30);3-5H,2H2,1H3
InChIKeyVXISUVQFNFEYRP-UHFFFAOYSA-N
XLogP9.59
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.85
LogP ≤ 59.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tris(decanoic acid);propane-1,2-diol
CID 159441800
bis(pentadecanoic acid);propane-1,2-diol
CID 121387964
heptakis(octadec-9-enoic acid);propane-1,2-diol
CID 173318203
2-methylpropan-1-ol;octadecanoic acid
CID 88506925
propane-1,2,3-triol;tetradecanoic acid
CID 19606662
decanedioic acid;hexadecanoic acid;bis(propane-1,2,3-triol)
CID 175774423
docosanoic acid;hexakis(propane-1,2,3-triol)
CID 161031010
nonakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 159219388
pentakis(octadecanoic acid);pentakis(propane-1,2,3-triol)
CID 161420599
hexakis(propane-1,2,3-triol);tetrakis(tetradecanoic acid)
CID 161223190
hexakis(dodecanoic acid);heptakis(propane-1,2,3-triol)
CID 160909633
tetrakis(decanoic acid);pentakis(propane-1,2,3-triol)
CID 159712204

Frequently Asked Questions

What is the IUPAC name of octacosanoic acid;propane-1,2-diol?
The IUPAC name of octacosanoic acid;propane-1,2-diol (CID 161425866) is octacosanoic acid;propane-1,2-diol.
What is the SMILES notation for octacosanoic acid;propane-1,2-diol?
The canonical SMILES for octacosanoic acid;propane-1,2-diol is CC(O)CO.CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octacosanoic acid;propane-1,2-diol?
The InChIKey is VXISUVQFNFEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2.C3H8O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30;1-3(5)2-4/h2-27H2,1H3,(H,29,30);3-5H,2H2,1H3.
What are the key properties of octacosanoic acid;propane-1,2-diol?
octacosanoic acid;propane-1,2-diol has a molecular weight of 500.85 g/mol, XLogP of 9.59, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octacosanoic acid;propane-1,2-diol is sourced from PubChem (CID 161425866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).