hexadecane-1,15-diol

C16H34O2 — CID 53400630

IUPAChexadecane-1,15-diol
SMILESCC(O)CCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O2/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h16-18H,2-15H2,1H3
InChIKeySNEHHJRJHVGAII-UHFFFAOYSA-N
MW258.45 g/mol
LogP4.43
Rot. Bonds14

About hexadecane-1,15-diol

hexadecane-1,15-diol (PubChem CID 53400630) has the molecular formula C16H34O2 and a molecular weight of 258.45 g/mol. Its IUPAC name is hexadecane-1,15-diol.

Molecular Properties

Compound Namehexadecane-1,15-diol
PubChem CID53400630
Molecular FormulaC16H34O2
Molecular Weight258.45 g/mol
Exact Mass258.26
IUPAC Namehexadecane-1,15-diol
SMILESCC(O)CCCCCCCCCCCCCCO
InChIInChI=1S/C16H34O2/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h16-18H,2-15H2,1H3
InChIKeySNEHHJRJHVGAII-UHFFFAOYSA-N
XLogP4.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.45
LogP ≤ 54.43
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
henicosane-1,20-diol
CID 86247204
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 hexadecane-1,15-diol?
The IUPAC name of hexadecane-1,15-diol (CID 53400630) is hexadecane-1,15-diol.
What is the SMILES notation for hexadecane-1,15-diol?
The canonical SMILES for hexadecane-1,15-diol is CC(O)CCCCCCCCCCCCCCO.
What is the InChIKey of hexadecane-1,15-diol?
The InChIKey is SNEHHJRJHVGAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O2/c1-16(18)14-12-10-8-6-4-2-3-5-7-9-11-13-15-17/h16-18H,2-15H2,1H3.
What are the key properties of hexadecane-1,15-diol?
hexadecane-1,15-diol has a molecular weight of 258.45 g/mol, XLogP of 4.43, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane-1,15-diol is sourced from PubChem (CID 53400630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).