tridecan-4-yloxymethanediol

C14H30O3 — CID 160683891

IUPACtridecan-4-yloxymethanediol
SMILESCCCCCCCCCC(CCC)OC(O)O
InChIInChI=1S/C14H30O3/c1-3-5-6-7-8-9-10-12-13(11-4-2)17-14(15)16/h13-16H,3-12H2,1-2H3
InChIKeyROMSJEAJGPSWGS-UHFFFAOYSA-N
MW246.39 g/mol
LogP3.58
Rot. Bonds12

About tridecan-4-yloxymethanediol

tridecan-4-yloxymethanediol (PubChem CID 160683891) has the molecular formula C14H30O3 and a molecular weight of 246.39 g/mol. Its IUPAC name is tridecan-4-yloxymethanediol.

Molecular Properties

Compound Nametridecan-4-yloxymethanediol
PubChem CID160683891
Molecular FormulaC14H30O3
Molecular Weight246.39 g/mol
Exact Mass246.22
IUPAC Nametridecan-4-yloxymethanediol
SMILESCCCCCCCCCC(CCC)OC(O)O
InChIInChI=1S/C14H30O3/c1-3-5-6-7-8-9-10-12-13(11-4-2)17-14(15)16/h13-16H,3-12H2,1-2H3
InChIKeyROMSJEAJGPSWGS-UHFFFAOYSA-N
XLogP3.58
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

4-icosan-4-yloxyicosane
CID 87313284
4-hexadecan-5-yloxyhexadecane
CID 57069400
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
1-octadecan-9-yloxyethanol
CID 167496272
4-(trioxidanyl)undecane
CID 140639892
1-octan-4-yloxypropan-1-ol
CID 141313550
3-pentadecan-3-yloxypentadecane
CID 57200588
3-icosan-3-yloxyicosane
CID 22595200
1-(2,4,6-trifluorophenyl)tetradecan-5-yloxymethanediol
CID 150487734
2-(1-hydroxyhexadecan-2-yloxy)hexadecan-1-ol
CID 87617738
1-nonacosan-15-yloxybutylazanium bromide
CID 140999934

Frequently Asked Questions

What is the IUPAC name of tridecan-4-yloxymethanediol?
The IUPAC name of tridecan-4-yloxymethanediol (CID 160683891) is tridecan-4-yloxymethanediol.
What is the SMILES notation for tridecan-4-yloxymethanediol?
The canonical SMILES for tridecan-4-yloxymethanediol is CCCCCCCCCC(CCC)OC(O)O.
What is the InChIKey of tridecan-4-yloxymethanediol?
The InChIKey is ROMSJEAJGPSWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O3/c1-3-5-6-7-8-9-10-12-13(11-4-2)17-14(15)16/h13-16H,3-12H2,1-2H3.
What are the key properties of tridecan-4-yloxymethanediol?
tridecan-4-yloxymethanediol has a molecular weight of 246.39 g/mol, XLogP of 3.58, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tridecan-4-yloxymethanediol is sourced from PubChem (CID 160683891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).