nonacosane-1,1-diol

C29H60O2 — CID 23066924

IUPACnonacosane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)O
InChIInChI=1S/C29H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h29-31H,2-28H2,1H3
InChIKeyDABISYCQMXDTPX-UHFFFAOYSA-N
MW440.80 g/mol
LogP9.85
Rot. Bonds27

About nonacosane-1,1-diol

nonacosane-1,1-diol (PubChem CID 23066924) has the molecular formula C29H60O2 and a molecular weight of 440.80 g/mol. Its IUPAC name is nonacosane-1,1-diol.

Molecular Properties

Compound Namenonacosane-1,1-diol
PubChem CID23066924
Molecular FormulaC29H60O2
Molecular Weight440.80 g/mol
Exact Mass440.46
IUPAC Namenonacosane-1,1-diol
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)O
InChIInChI=1S/C29H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h29-31H,2-28H2,1H3
InChIKeyDABISYCQMXDTPX-UHFFFAOYSA-N
XLogP9.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

decane;dodecane-1,1-diol
CID 162011285
tetradecane-1,1-diol;tridecane-1,1-diol
CID 87487679
heptane-1,1-diol;hexane-1,1-diol
CID 161393558
CID 172691644
CID 172691644
dodecane-1,1-diol;dihydrochloride
CID 87128887
methoxymethane;tridecane-1,1-diol
CID 18004105
5-sulfanylhexadecane-1,1-diol
CID 57290183
bis(octane);octane-1,1-diol;titanium(3+)
CID 87212095
CID 172720711
CID 172720711
hexane-1,1-diol carbonate
CID 22286932
4-decyltetradecane-1,1-diol
CID 171774122
octane-1,1,8,8-tetrol
CID 88519685

Frequently Asked Questions

What is the IUPAC name of nonacosane-1,1-diol?
The IUPAC name of nonacosane-1,1-diol (CID 23066924) is nonacosane-1,1-diol.
What is the SMILES notation for nonacosane-1,1-diol?
The canonical SMILES for nonacosane-1,1-diol is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)O.
What is the InChIKey of nonacosane-1,1-diol?
The InChIKey is DABISYCQMXDTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29(30)31/h29-31H,2-28H2,1H3.
What are the key properties of nonacosane-1,1-diol?
nonacosane-1,1-diol has a molecular weight of 440.80 g/mol, XLogP of 9.85, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosane-1,1-diol is sourced from PubChem (CID 23066924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).