1-icosoxybutane-1,4-diol

C24H50O3 — CID 175387447

IUPAC1-icosoxybutane-1,4-diol
SMILESCCCCCCCCCCCCCCCCCCCCOC(O)CCCO
InChIInChI=1S/C24H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-24(26)21-20-22-25/h24-26H,2-23H2,1H3
InChIKeyQJTLRGUANKUHPU-UHFFFAOYSA-N
MW386.66 g/mol
LogP7.14
Rot. Bonds23

About 1-icosoxybutane-1,4-diol

1-icosoxybutane-1,4-diol (PubChem CID 175387447) has the molecular formula C24H50O3 and a molecular weight of 386.66 g/mol. Its IUPAC name is 1-icosoxybutane-1,4-diol.

Molecular Properties

Compound Name1-icosoxybutane-1,4-diol
PubChem CID175387447
Molecular FormulaC24H50O3
Molecular Weight386.66 g/mol
Exact Mass386.38
IUPAC Name1-icosoxybutane-1,4-diol
SMILESCCCCCCCCCCCCCCCCCCCCOC(O)CCCO
InChIInChI=1S/C24H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-24(26)21-20-22-25/h24-26H,2-23H2,1H3
InChIKeyQJTLRGUANKUHPU-UHFFFAOYSA-N
XLogP7.14
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.66
LogP ≤ 57.14
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

1-butoxyoctane-1,8-diol
CID 87774765
1-undecoxybutan-1-ol
CID 139971924
1-(4-hexoxybutoxy)butan-1-ol
CID 141002472
1-dodecoxy-3-sulfanylpropan-1-ol
CID 170259722
1-undecoxypropan-1-ol
CID 139971923
1-heptoxypropan-1-ol
CID 19598529
1-(2-heptadecoxyethoxy)hexadecan-1-ol
CID 164522855
icosoxymethanediol
CID 175975847
1-(2-hydroxyethoxy)butane-1,4-diol
CID 57013926
3-chloro-1-pentoxypropan-1-ol
CID 174943404
5-docosan-5-yloxypentan-1-ol
CID 139884775
3-amino-1-pentoxypropan-1-ol;pentan-1-amine
CID 88847262

Frequently Asked Questions

What is the IUPAC name of 1-icosoxybutane-1,4-diol?
The IUPAC name of 1-icosoxybutane-1,4-diol (CID 175387447) is 1-icosoxybutane-1,4-diol.
What is the SMILES notation for 1-icosoxybutane-1,4-diol?
The canonical SMILES for 1-icosoxybutane-1,4-diol is CCCCCCCCCCCCCCCCCCCCOC(O)CCCO.
What is the InChIKey of 1-icosoxybutane-1,4-diol?
The InChIKey is QJTLRGUANKUHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-27-24(26)21-20-22-25/h24-26H,2-23H2,1H3.
What are the key properties of 1-icosoxybutane-1,4-diol?
1-icosoxybutane-1,4-diol has a molecular weight of 386.66 g/mol, XLogP of 7.14, 23 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-icosoxybutane-1,4-diol is sourced from PubChem (CID 175387447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).