henicosane-1,20-diol

C21H44O2 — CID 86247204

IUPAChenicosane-1,20-diol
SMILESCC(O)CCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C21H44O2/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h21-23H,2-20H2,1H3
InChIKeyIMVBFGYOFDHKED-UHFFFAOYSA-N
MW328.58 g/mol
LogP6.38
Rot. Bonds19

About henicosane-1,20-diol

henicosane-1,20-diol (PubChem CID 86247204) has the molecular formula C21H44O2 and a molecular weight of 328.58 g/mol. Its IUPAC name is henicosane-1,20-diol.

Molecular Properties

Compound Namehenicosane-1,20-diol
PubChem CID86247204
Molecular FormulaC21H44O2
Molecular Weight328.58 g/mol
Exact Mass328.33
IUPAC Namehenicosane-1,20-diol
SMILESCC(O)CCCCCCCCCCCCCCCCCCCO
InChIInChI=1S/C21H44O2/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h21-23H,2-20H2,1H3
InChIKeyIMVBFGYOFDHKED-UHFFFAOYSA-N
XLogP6.38
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.58
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(10S)-undecane-1,10-diol
CID 129382222
hexadecane-1,15-diol
CID 53400630
hexane-1,5-diol;propane-1,3-diol
CID 139532508
dodecane-1,6,7,11-tetrol
CID 88790738
butane-1,3-diol;butane-1,4-diol
CID 18381145
(3S,25S)-hexacosane-1,3,25-triol
CID 163073285
hexane-1,5-diol;pentane-1,1-diol
CID 159179740
hexane-1,5-diol;propanoic acid
CID 175133260
pentadecane-1,12,14-triol
CID 90439739
bis(hexanedioic acid);hexane-1,5-diol
CID 159262275
butane-1,4-diol;ethane-1,2-diol;hexane-1,6-diol;propane-1,2-diol
CID 157231119
9-methyldecane-1,8-diol
CID 107094660

Frequently Asked Questions

What is the IUPAC name of henicosane-1,20-diol?
The IUPAC name of henicosane-1,20-diol (CID 86247204) is henicosane-1,20-diol.
What is the SMILES notation for henicosane-1,20-diol?
The canonical SMILES for henicosane-1,20-diol is CC(O)CCCCCCCCCCCCCCCCCCCO.
What is the InChIKey of henicosane-1,20-diol?
The InChIKey is IMVBFGYOFDHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O2/c1-21(23)19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22/h21-23H,2-20H2,1H3.
What are the key properties of henicosane-1,20-diol?
henicosane-1,20-diol has a molecular weight of 328.58 g/mol, XLogP of 6.38, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for henicosane-1,20-diol is sourced from PubChem (CID 86247204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).