hexane-1,6-diol;prop-2-enoxyboronic acid

C9H21BO5 — CID 88739846

IUPAChexane-1,6-diol;prop-2-enoxyboronic acid
SMILESC=CCOB(O)O.OCCCCCCO
InChIInChI=1S/C6H14O2.C3H7BO3/c7-5-3-1-2-4-6-8;1-2-3-7-4(5)6/h7-8H,1-6H2;2,5-6H,1,3H2
InChIKeyFMCGDNFOXXIJJO-UHFFFAOYSA-N
MW220.07 g/mol
LogP-0.31
Rot. Bonds8

About hexane-1,6-diol;prop-2-enoxyboronic acid

hexane-1,6-diol;prop-2-enoxyboronic acid (PubChem CID 88739846) has the molecular formula C9H21BO5 and a molecular weight of 220.07 g/mol. Its IUPAC name is hexane-1,6-diol;prop-2-enoxyboronic acid.

Molecular Properties

Compound Namehexane-1,6-diol;prop-2-enoxyboronic acid
PubChem CID88739846
Molecular FormulaC9H21BO5
Molecular Weight220.07 g/mol
Exact Mass220.15
IUPAC Namehexane-1,6-diol;prop-2-enoxyboronic acid
SMILESC=CCOB(O)O.OCCCCCCO
InChIInChI=1S/C6H14O2.C3H7BO3/c7-5-3-1-2-4-6-8;1-2-3-7-4(5)6/h7-8H,1-6H2;2,5-6H,1,3H2
InChIKeyFMCGDNFOXXIJJO-UHFFFAOYSA-N
XLogP-0.31
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.07
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

3-hydroxypropoxy(prop-2-enyl)borinic acid
CID 134964642
14-ethenoxytetradecan-1-ol
CID 139931182
ethenyl 16-hydroxyhexadecanoate
CID 88593683
ethenyl 6-hydroxyhexanoate
CID 88593109
4-(4-prop-2-enoxybutoxy)butan-1-ol
CID 87308231
methoxymethane;tridec-12-en-1-ol
CID 87674016
4-[4-[4-(4-prop-2-enoxybutoxy)butoxy]butoxy]butan-1-ol
CID 19068478
boric acid;tris(but-1-ene);tris(N,N-dimethylmethanamine);hexane-1,6-diol
CID 173452689
tricosane-1,23-diol
CID 25144332
hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
trioctacontane-1,83-diol
CID 87526146

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;prop-2-enoxyboronic acid?
The IUPAC name of hexane-1,6-diol;prop-2-enoxyboronic acid (CID 88739846) is hexane-1,6-diol;prop-2-enoxyboronic acid.
What is the SMILES notation for hexane-1,6-diol;prop-2-enoxyboronic acid?
The canonical SMILES for hexane-1,6-diol;prop-2-enoxyboronic acid is C=CCOB(O)O.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;prop-2-enoxyboronic acid?
The InChIKey is FMCGDNFOXXIJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C3H7BO3/c7-5-3-1-2-4-6-8;1-2-3-7-4(5)6/h7-8H,1-6H2;2,5-6H,1,3H2.
What are the key properties of hexane-1,6-diol;prop-2-enoxyboronic acid?
hexane-1,6-diol;prop-2-enoxyboronic acid has a molecular weight of 220.07 g/mol, XLogP of -0.31, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;prop-2-enoxyboronic acid is sourced from PubChem (CID 88739846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).