azane;5,6-dibutylundecane-5,6-diol;hydrate

C19H45NO3 — CID 175455322

IUPACazane;5,6-dibutylundecane-5,6-diol;hydrate
SMILESCCCCCC(O)(CCCC)C(O)(CCCC)CCCC.N.O
InChIInChI=1S/C19H40O2.H3N.H2O/c1-5-9-13-17-19(21,16-12-8-4)18(20,14-10-6-2)15-11-7-3;;/h20-21H,5-17H2,1-4H3;1H3;1H2
InChIKeyPJEPDHQLVVCVMH-UHFFFAOYSA-N
MW335.57 g/mol
LogP4.94
Rot. Bonds14

About azane;5,6-dibutylundecane-5,6-diol;hydrate

azane;5,6-dibutylundecane-5,6-diol;hydrate (PubChem CID 175455322) has the molecular formula C19H45NO3 and a molecular weight of 335.57 g/mol. Its IUPAC name is azane;5,6-dibutylundecane-5,6-diol;hydrate.

Molecular Properties

Compound Nameazane;5,6-dibutylundecane-5,6-diol;hydrate
PubChem CID175455322
Molecular FormulaC19H45NO3
Molecular Weight335.57 g/mol
Exact Mass335.34
IUPAC Nameazane;5,6-dibutylundecane-5,6-diol;hydrate
SMILESCCCCCC(O)(CCCC)C(O)(CCCC)CCCC.N.O
InChIInChI=1S/C19H40O2.H3N.H2O/c1-5-9-13-17-19(21,16-12-8-4)18(20,14-10-6-2)15-11-7-3;;/h20-21H,5-17H2,1-4H3;1H3;1H2
InChIKeyPJEPDHQLVVCVMH-UHFFFAOYSA-N
XLogP4.94
TPSA106.96 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.57
LogP ≤ 54.94
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 87058897
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triacontane-1,1,1-triol
CID 87376487
tritriacontane-15,15,16,16-tetrol
CID 19863089
docosane-10,10-diol
CID 20528880
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
dodecane-1,1,1-triol
CID 22412604
2-butyltetradecane-1,2-diol
CID 88924076
11,12,12,13,13,14,14,15,15,16,16,17,17,18,18-pentadecakis-decyloctacosan-11-ol
CID 175133845
azane;5-butyl-5-chlorodecane
CID 88839636

Frequently Asked Questions

What is the IUPAC name of azane;5,6-dibutylundecane-5,6-diol;hydrate?
The IUPAC name of azane;5,6-dibutylundecane-5,6-diol;hydrate (CID 175455322) is azane;5,6-dibutylundecane-5,6-diol;hydrate.
What is the SMILES notation for azane;5,6-dibutylundecane-5,6-diol;hydrate?
The canonical SMILES for azane;5,6-dibutylundecane-5,6-diol;hydrate is CCCCCC(O)(CCCC)C(O)(CCCC)CCCC.N.O.
What is the InChIKey of azane;5,6-dibutylundecane-5,6-diol;hydrate?
The InChIKey is PJEPDHQLVVCVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O2.H3N.H2O/c1-5-9-13-17-19(21,16-12-8-4)18(20,14-10-6-2)15-11-7-3;;/h20-21H,5-17H2,1-4H3;1H3;1H2.
What are the key properties of azane;5,6-dibutylundecane-5,6-diol;hydrate?
azane;5,6-dibutylundecane-5,6-diol;hydrate has a molecular weight of 335.57 g/mol, XLogP of 4.94, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;5,6-dibutylundecane-5,6-diol;hydrate is sourced from PubChem (CID 175455322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).