dodecane-1,12-diol;tridecane-1,13-diol

C25H54O4 — CID 87338508

IUPACdodecane-1,12-diol;tridecane-1,13-diol
SMILESOCCCCCCCCCCCCCO.OCCCCCCCCCCCCO
InChIInChI=1S/C13H28O2.C12H26O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14-15H,1-13H2;13-14H,1-12H2
InChIKeyCTBVMSNHOUBQKV-UHFFFAOYSA-N
MW418.70 g/mol
LogP6.13
Rot. Bonds23

About dodecane-1,12-diol;tridecane-1,13-diol

dodecane-1,12-diol;tridecane-1,13-diol (PubChem CID 87338508) has the molecular formula C25H54O4 and a molecular weight of 418.70 g/mol. Its IUPAC name is dodecane-1,12-diol;tridecane-1,13-diol.

Molecular Properties

Compound Namedodecane-1,12-diol;tridecane-1,13-diol
PubChem CID87338508
Molecular FormulaC25H54O4
Molecular Weight418.70 g/mol
Exact Mass418.40
IUPAC Namedodecane-1,12-diol;tridecane-1,13-diol
SMILESOCCCCCCCCCCCCCO.OCCCCCCCCCCCCO
InChIInChI=1S/C13H28O2.C12H26O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14-15H,1-13H2;13-14H,1-12H2
InChIKeyCTBVMSNHOUBQKV-UHFFFAOYSA-N
XLogP6.13
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.70
LogP ≤ 56.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 90027781
hexane-1,6-diol;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of dodecane-1,12-diol;tridecane-1,13-diol?
The IUPAC name of dodecane-1,12-diol;tridecane-1,13-diol (CID 87338508) is dodecane-1,12-diol;tridecane-1,13-diol.
What is the SMILES notation for dodecane-1,12-diol;tridecane-1,13-diol?
The canonical SMILES for dodecane-1,12-diol;tridecane-1,13-diol is OCCCCCCCCCCCCCO.OCCCCCCCCCCCCO.
What is the InChIKey of dodecane-1,12-diol;tridecane-1,13-diol?
The InChIKey is CTBVMSNHOUBQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2.C12H26O2/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;13-11-9-7-5-3-1-2-4-6-8-10-12-14/h14-15H,1-13H2;13-14H,1-12H2.
What are the key properties of dodecane-1,12-diol;tridecane-1,13-diol?
dodecane-1,12-diol;tridecane-1,13-diol has a molecular weight of 418.70 g/mol, XLogP of 6.13, 23 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecane-1,12-diol;tridecane-1,13-diol is sourced from PubChem (CID 87338508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).