heptacosane-1,10,27-triol

C27H56O3 — CID 56980866

IUPACheptacosane-1,10,27-triol
SMILESOCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCO
InChIInChI=1S/C27H56O3/c28-25-21-17-13-9-7-5-3-1-2-4-6-8-11-15-19-23-27(30)24-20-16-12-10-14-18-22-26-29/h27-30H,1-26H2
InChIKeyZYOBQHHNTGPUKG-UHFFFAOYSA-N
MW428.74 g/mol
LogP7.69
Rot. Bonds26

About heptacosane-1,10,27-triol

heptacosane-1,10,27-triol (PubChem CID 56980866) has the molecular formula C27H56O3 and a molecular weight of 428.74 g/mol. Its IUPAC name is heptacosane-1,10,27-triol.

Molecular Properties

Compound Nameheptacosane-1,10,27-triol
PubChem CID56980866
Molecular FormulaC27H56O3
Molecular Weight428.74 g/mol
Exact Mass428.42
IUPAC Nameheptacosane-1,10,27-triol
SMILESOCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCO
InChIInChI=1S/C27H56O3/c28-25-21-17-13-9-7-5-3-1-2-4-6-8-11-15-19-23-27(30)24-20-16-12-10-14-18-22-26-29/h27-30H,1-26H2
InChIKeyZYOBQHHNTGPUKG-UHFFFAOYSA-N
XLogP7.69
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.74
LogP ≤ 57.69
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

hexacosane-1,8,19,26-tetrol
CID 167004997
hexadecane-1,8,16-triol
CID 11403100
tridecane-1,4,13-triol
CID 90439734
hexadecane-1,3,16-triol
CID 90439794
octadecane-1,3,18-triol
CID 90439804
tetradecane-1,11-diol
CID 11390599
icosane-1,9-diol
CID 22758044
tetracosane-1,19-diol
CID 175364022
heptadecane-1,11-diol
CID 130297922
17-methyloctadecane-1,11-diol
CID 91311361
docosane-1,11-diol
CID 54487610
icosane-1,11-diol
CID 56976881

Frequently Asked Questions

What is the IUPAC name of heptacosane-1,10,27-triol?
The IUPAC name of heptacosane-1,10,27-triol (CID 56980866) is heptacosane-1,10,27-triol.
What is the SMILES notation for heptacosane-1,10,27-triol?
The canonical SMILES for heptacosane-1,10,27-triol is OCCCCCCCCCCCCCCCCCC(O)CCCCCCCCCO.
What is the InChIKey of heptacosane-1,10,27-triol?
The InChIKey is ZYOBQHHNTGPUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3/c28-25-21-17-13-9-7-5-3-1-2-4-6-8-11-15-19-23-27(30)24-20-16-12-10-14-18-22-26-29/h27-30H,1-26H2.
What are the key properties of heptacosane-1,10,27-triol?
heptacosane-1,10,27-triol has a molecular weight of 428.74 g/mol, XLogP of 7.69, 26 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosane-1,10,27-triol is sourced from PubChem (CID 56980866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).