nonacosane-7,20-diol

C29H60O2 — CID 174949468

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

About nonacosane-7,20-diol

nonacosane-7,20-diol (PubChem CID 174949468) has the molecular formula C29H60O2 and a molecular weight of 440.80 g/mol. Its IUPAC name is nonacosane-7,20-diol.

Molecular Properties

Compound Namenonacosane-7,20-diol
PubChem CID174949468
Molecular FormulaC29H60O2
Molecular Weight440.80 g/mol
Exact Mass440.46
IUPAC Namenonacosane-7,20-diol
SMILESCCCCCCCCCC(O)CCCCCCCCCCCCC(O)CCCCCC
InChIInChI=1S/C29H60O2/c1-3-5-7-9-14-17-21-26-29(31)27-23-19-16-13-11-10-12-15-18-22-25-28(30)24-20-8-6-4-2/h28-31H,3-27H2,1-2H3
InChIKeyIFSWSRBEKHAISC-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

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icosan-9-ol
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tetracosan-6-ol
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icosan-6-ol
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hexatriacontan-17-ol
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octacosan-10-ol
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tetratetracontan-22-ol
CID 91434437
tritetracontan-5-ol
CID 162898528
(5S)-octadecan-5-ol
CID 98231191
icosane-5,11-diol
CID 170722582
icosane-5,10-diol
CID 170722579
octadecane-8,11-diol
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Frequently Asked Questions

What is the IUPAC name of nonacosane-7,20-diol?
The IUPAC name of nonacosane-7,20-diol (CID 174949468) is nonacosane-7,20-diol.
What is the SMILES notation for nonacosane-7,20-diol?
The canonical SMILES for nonacosane-7,20-diol is CCCCCCCCCC(O)CCCCCCCCCCCCC(O)CCCCCC.
What is the InChIKey of nonacosane-7,20-diol?
The InChIKey is IFSWSRBEKHAISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60O2/c1-3-5-7-9-14-17-21-26-29(31)27-23-19-16-13-11-10-12-15-18-22-25-28(30)24-20-8-6-4-2/h28-31H,3-27H2,1-2H3.
What are the key properties of nonacosane-7,20-diol?
nonacosane-7,20-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-7,20-diol is sourced from PubChem (CID 174949468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).