bis(pentadecanoic acid);propane-1,2-diol

C33H68O6 — CID 121387964

IUPACbis(pentadecanoic acid);propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C15H30O2.C3H8O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-3(5)2-4/h2*2-14H2,1H3,(H,16,17);3-5H,2H2,1H3
InChIKeyMKDHRXHADCKTII-UHFFFAOYSA-N
MW560.90 g/mol
LogP9.68
Rot. Bonds27

About bis(pentadecanoic acid);propane-1,2-diol

bis(pentadecanoic acid);propane-1,2-diol (PubChem CID 121387964) has the molecular formula C33H68O6 and a molecular weight of 560.90 g/mol. Its IUPAC name is bis(pentadecanoic acid);propane-1,2-diol.

Molecular Properties

Compound Namebis(pentadecanoic acid);propane-1,2-diol
PubChem CID121387964
Molecular FormulaC33H68O6
Molecular Weight560.90 g/mol
Exact Mass560.50
IUPAC Namebis(pentadecanoic acid);propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/2C15H30O2.C3H8O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-3(5)2-4/h2*2-14H2,1H3,(H,16,17);3-5H,2H2,1H3
InChIKeyMKDHRXHADCKTII-UHFFFAOYSA-N
XLogP9.68
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 59.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
octacosanoic acid;propane-1,2-diol
CID 161425866
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 bis(pentadecanoic acid);propane-1,2-diol?
The IUPAC name of bis(pentadecanoic acid);propane-1,2-diol (CID 121387964) is bis(pentadecanoic acid);propane-1,2-diol.
What is the SMILES notation for bis(pentadecanoic acid);propane-1,2-diol?
The canonical SMILES for bis(pentadecanoic acid);propane-1,2-diol is CC(O)CO.CCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of bis(pentadecanoic acid);propane-1,2-diol?
The InChIKey is MKDHRXHADCKTII-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H30O2.C3H8O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-3(5)2-4/h2*2-14H2,1H3,(H,16,17);3-5H,2H2,1H3.
What are the key properties of bis(pentadecanoic acid);propane-1,2-diol?
bis(pentadecanoic acid);propane-1,2-diol has a molecular weight of 560.90 g/mol, XLogP of 9.68, 27 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pentadecanoic acid);propane-1,2-diol is sourced from PubChem (CID 121387964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).