hexadecane-1,1,1-triol;hydrobromide

C16H35BrO3 — CID 174918449

IUPAChexadecane-1,1,1-triol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C16H34O3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17,18)19;/h17-19H,2-15H2,1H3;1H
InChIKeyXVYCQMNCGQFEFE-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.68
Rot. Bonds14

About hexadecane-1,1,1-triol;hydrobromide

hexadecane-1,1,1-triol;hydrobromide (PubChem CID 174918449) has the molecular formula C16H35BrO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is hexadecane-1,1,1-triol;hydrobromide.

Molecular Properties

Compound Namehexadecane-1,1,1-triol;hydrobromide
PubChem CID174918449
Molecular FormulaC16H35BrO3
Molecular Weight355.36 g/mol
Exact Mass354.18
IUPAC Namehexadecane-1,1,1-triol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCC(O)(O)O
InChIInChI=1S/C16H34O3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17,18)19;/h17-19H,2-15H2,1H3;1H
InChIKeyXVYCQMNCGQFEFE-UHFFFAOYSA-N
XLogP4.68
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

triacontane-1,1,1-triol
CID 87376487
dodecane-1,1,1-triol
CID 22412604
hexane-1,6-diol;hexane-1,1,1-triol
CID 157140368
octadecane-1,1,1,12-tetrol
CID 158364721
7-hexylhexadecan-7-ol
CID 141253911
docosane-10,10-diol
CID 20528880
tritriacontane-15,15,16,16-tetrol
CID 19863089
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
azanium;2-methylhexadecan-2-ol;bromide
CID 159318325
tetrakis(prop-2-enoic acid);bis(tridecane-1,1,1-triol)
CID 159232683
13-methylheptacosan-13-ol
CID 87343529

Frequently Asked Questions

What is the IUPAC name of hexadecane-1,1,1-triol;hydrobromide?
The IUPAC name of hexadecane-1,1,1-triol;hydrobromide (CID 174918449) is hexadecane-1,1,1-triol;hydrobromide.
What is the SMILES notation for hexadecane-1,1,1-triol;hydrobromide?
The canonical SMILES for hexadecane-1,1,1-triol;hydrobromide is Br.CCCCCCCCCCCCCCCC(O)(O)O.
What is the InChIKey of hexadecane-1,1,1-triol;hydrobromide?
The InChIKey is XVYCQMNCGQFEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17,18)19;/h17-19H,2-15H2,1H3;1H.
What are the key properties of hexadecane-1,1,1-triol;hydrobromide?
hexadecane-1,1,1-triol;hydrobromide has a molecular weight of 355.36 g/mol, XLogP of 4.68, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-1,1,1-triol;hydrobromide is sourced from PubChem (CID 174918449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).