boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol

C27H68BN3O5 — CID 173452689

IUPACboric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol
SMILESC=CCC.C=CCC.C=CCC.CN(C)C.CN(C)C.CN(C)C.OB(O)O.OCCCCCCO
InChIInChI=1S/C6H14O2.3C4H8.3C3H9N.BH3O3/c7-5-3-1-2-4-6-8;3*1-3-4-2;3*1-4(2)3;2-1(3)4/h7-8H,1-6H2;3*3H,1,4H2,2H3;3*1-3H3;2-4H
InChIKeyZPZQCHOMOPPBHG-UHFFFAOYSA-N
MW525.67 g/mol
LogP3.76
Rot. Bonds8

About boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol

boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol (PubChem CID 173452689) has the molecular formula C27H68BN3O5 and a molecular weight of 525.67 g/mol. Its IUPAC name is boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol.

Molecular Properties

Compound Nameboric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol
PubChem CID173452689
Molecular FormulaC27H68BN3O5
Molecular Weight525.67 g/mol
Exact Mass525.53
IUPAC Nameboric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol
SMILESC=CCC.C=CCC.C=CCC.CN(C)C.CN(C)C.CN(C)C.OB(O)O.OCCCCCCO
InChIInChI=1S/C6H14O2.3C4H8.3C3H9N.BH3O3/c7-5-3-1-2-4-6-8;3*1-3-4-2;3*1-4(2)3;2-1(3)4/h7-8H,1-6H2;3*3H,1,4H2,2H3;3*1-3H3;2-4H
InChIKeyZPZQCHOMOPPBHG-UHFFFAOYSA-N
XLogP3.76
TPSA110.87 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.67
LogP ≤ 53.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

decane;pentan-1-ol;prop-1-ene
CID 174418987
heptan-1-ol;hex-1-ene
CID 141435277
6-[ethyl(prop-2-enyl)amino]hexan-1-ol
CID 19031037
CID 131878919
CID 131878919
butan-1-ol;N,N-dimethylmethanamine
CID 87409376
boric acid;tris(butan-1-ol)
CID 172752185
butan-1-ol;prop-2-en-1-ol
CID 87275291
hexane-1,6-diol;prop-2-enoxyboronic acid
CID 88739846
methoxymethane;tridec-12-en-1-ol
CID 87674016
but-1-ene;dihydrofluoride
CID 175726295
but-1-ene;ethene
CID 19017343
but-1-ene;ethane;nonane
CID 170645806

Frequently Asked Questions

What is the IUPAC name of boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol?
The IUPAC name of boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol (CID 173452689) is boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol.
What is the SMILES notation for boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol?
The canonical SMILES for boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol is C=CCC.C=CCC.C=CCC.CN(C)C.CN(C)C.CN(C)C.OB(O)O.OCCCCCCO.
What is the InChIKey of boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol?
The InChIKey is ZPZQCHOMOPPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.3C4H8.3C3H9N.BH3O3/c7-5-3-1-2-4-6-8;3*1-3-4-2;3*1-4(2)3;2-1(3)4/h7-8H,1-6H2;3*3H,1,4H2,2H3;3*1-3H3;2-4H.
What are the key properties of boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol?
boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol has a molecular weight of 525.67 g/mol, XLogP of 3.76, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol is sourced from PubChem (CID 173452689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).