10-heptylicosane-9,10,11-triol

C27H56O3 — CID 91021869

IUPAC10-heptylicosane-9,10,11-triol
SMILESCCCCCCCCCC(O)C(O)(CCCCCCC)C(O)CCCCCCCC
InChIInChI=1S/C27H56O3/c1-4-7-10-13-15-17-20-23-26(29)27(30,24-21-18-12-9-6-3)25(28)22-19-16-14-11-8-5-2/h25-26,28-30H,4-24H2,1-3H3
InChIKeyWKDQKNUBSQEKIR-UHFFFAOYSA-N
MW428.74 g/mol
LogP7.69
Rot. Bonds23

About 10-heptylicosane-9,10,11-triol

10-heptylicosane-9,10,11-triol (PubChem CID 91021869) has the molecular formula C27H56O3 and a molecular weight of 428.74 g/mol. Its IUPAC name is 10-heptylicosane-9,10,11-triol.

Molecular Properties

Compound Name10-heptylicosane-9,10,11-triol
PubChem CID91021869
Molecular FormulaC27H56O3
Molecular Weight428.74 g/mol
Exact Mass428.42
IUPAC Name10-heptylicosane-9,10,11-triol
SMILESCCCCCCCCCC(O)C(O)(CCCCCCC)C(O)CCCCCCCC
InChIInChI=1S/C27H56O3/c1-4-7-10-13-15-17-20-23-26(29)27(30,24-21-18-12-9-6-3)25(28)22-19-16-14-11-8-5-2/h25-26,28-30H,4-24H2,1-3H3
InChIKeyWKDQKNUBSQEKIR-UHFFFAOYSA-N
XLogP7.69
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds23
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

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CID 87840656
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CID 87746173
8-pentylhexadecane-8,9-diol
CID 141007443
2-octadecylhenicosane-1,2,3-triol
CID 19002635
2-methylheptadecane-2,3-diol
CID 90439823
2-methyldodecane-2,3-diol
CID 90439854
15,15-bis(1-hydroxytetradecyl)nonacosane-14,16-diol
CID 158728411
5,6-dimethyl-6-pentyloctadecane-5,7-diol
CID 57039341
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CID 103448703
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Frequently Asked Questions

What is the IUPAC name of 10-heptylicosane-9,10,11-triol?
The IUPAC name of 10-heptylicosane-9,10,11-triol (CID 91021869) is 10-heptylicosane-9,10,11-triol.
What is the SMILES notation for 10-heptylicosane-9,10,11-triol?
The canonical SMILES for 10-heptylicosane-9,10,11-triol is CCCCCCCCCC(O)C(O)(CCCCCCC)C(O)CCCCCCCC.
What is the InChIKey of 10-heptylicosane-9,10,11-triol?
The InChIKey is WKDQKNUBSQEKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3/c1-4-7-10-13-15-17-20-23-26(29)27(30,24-21-18-12-9-6-3)25(28)22-19-16-14-11-8-5-2/h25-26,28-30H,4-24H2,1-3H3.
What are the key properties of 10-heptylicosane-9,10,11-triol?
10-heptylicosane-9,10,11-triol has a molecular weight of 428.74 g/mol, XLogP of 7.69, 23 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-heptylicosane-9,10,11-triol is sourced from PubChem (CID 91021869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).