nonacosane-14,15-diol

C29H60O2 — CID 91509633

IUPACnonacosane-14,15-diol
SMILESCCCCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C29H60O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31)28(30)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-31H,3-27H2,1-2H3
InChIKeySDYHTVTYXRVLRV-UHFFFAOYSA-N
MW440.80 g/mol
LogP9.50
Rot. Bonds26

About nonacosane-14,15-diol

nonacosane-14,15-diol (PubChem CID 91509633) has the molecular formula C29H60O2 and a molecular weight of 440.80 g/mol. Its IUPAC name is nonacosane-14,15-diol.

Molecular Properties

Compound Namenonacosane-14,15-diol
PubChem CID91509633
Molecular FormulaC29H60O2
Molecular Weight440.80 g/mol
Exact Mass440.46
IUPAC Namenonacosane-14,15-diol
SMILESCCCCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCC
InChIInChI=1S/C29H60O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31)28(30)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-31H,3-27H2,1-2H3
InChIKeySDYHTVTYXRVLRV-UHFFFAOYSA-N
XLogP9.50
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.80
LogP ≤ 59.50
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

(8S,9S,12R,13R)-icosane-8,9,12,13-tetrol
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pentadecane-4,5-diol
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(2R,3R)-undecane-1,2,3-triol
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(2S,3S)-decane-1,2,3-triol
CID 12619492
16-methylheptadecane-7,8-diol
CID 118508542
icosane-2,5,6-triol
CID 90443113
heptadecane-2,5,6-triol
CID 90443080
1-fluoropentadecane-3,4-diol
CID 174316140
(2R,3S)-dodecane-2,3-diol
CID 163394646
hexadecane-2,4,5-triol
CID 90443038
(Z)-octacos-19-ene-10,11-diol
CID 87651448
(7R,8S,10S)-nonacosane-7,8,10-triol
CID 163189131

Frequently Asked Questions

What is the IUPAC name of nonacosane-14,15-diol?
The IUPAC name of nonacosane-14,15-diol (CID 91509633) is nonacosane-14,15-diol.
What is the SMILES notation for nonacosane-14,15-diol?
The canonical SMILES for nonacosane-14,15-diol is CCCCCCCCCCCCCCC(O)C(O)CCCCCCCCCCCCC.
What is the InChIKey of nonacosane-14,15-diol?
The InChIKey is SDYHTVTYXRVLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29(31)28(30)26-24-22-20-18-16-14-12-10-8-6-4-2/h28-31H,3-27H2,1-2H3.
What are the key properties of nonacosane-14,15-diol?
nonacosane-14,15-diol has a molecular weight of 440.80 g/mol, XLogP of 9.50, 26 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosane-14,15-diol is sourced from PubChem (CID 91509633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).