methanediol;pentane-1,5-diol

C6H16O4 — CID 90027781

IUPACmethanediol;pentane-1,5-diol
SMILESOCCCCCO.OCO
InChIInChI=1S/C5H12O2.CH4O2/c6-4-2-1-3-5-7;2-1-3/h6-7H,1-5H2;2-3H,1H2
InChIKeyPDDSOQIAKBOSTR-UHFFFAOYSA-N
MW152.19 g/mol
LogP-0.93
Rot. Bonds4

About methanediol;pentane-1,5-diol

methanediol;pentane-1,5-diol (PubChem CID 90027781) has the molecular formula C6H16O4 and a molecular weight of 152.19 g/mol. Its IUPAC name is methanediol;pentane-1,5-diol.

Molecular Properties

Compound Namemethanediol;pentane-1,5-diol
PubChem CID90027781
Molecular FormulaC6H16O4
Molecular Weight152.19 g/mol
Exact Mass152.10
IUPAC Namemethanediol;pentane-1,5-diol
SMILESOCCCCCO.OCO
InChIInChI=1S/C5H12O2.CH4O2/c6-4-2-1-3-5-7;2-1-3/h6-7H,1-5H2;2-3H,1H2
InChIKeyPDDSOQIAKBOSTR-UHFFFAOYSA-N
XLogP-0.93
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

hexane-1,6-diol;octane-1,8-diol
CID 21202869
pentadecane-1,15-diol
CID 518994
trioctacontane-1,83-diol
CID 87526146
heptane-1,7-diol;nonane-1,9-diol
CID 174499055
tricosane-1,23-diol
CID 25144332
dodecane-1,12-diol;tridecane-1,13-diol
CID 87338508
tris(docosane-1,22-diol);octakis(heptadecane-1,17-diol)
CID 159258975
CID 158555375
CID 158555375
hexane-1,6-diol;hydroiodide
CID 175146639
methane;tridecane-1,13-diol
CID 174975453
CID 157146691
CID 157146691
butane-1,4-diol;zinc
CID 170696072

Frequently Asked Questions

What is the IUPAC name of methanediol;pentane-1,5-diol?
The IUPAC name of methanediol;pentane-1,5-diol (CID 90027781) is methanediol;pentane-1,5-diol.
What is the SMILES notation for methanediol;pentane-1,5-diol?
The canonical SMILES for methanediol;pentane-1,5-diol is OCCCCCO.OCO.
What is the InChIKey of methanediol;pentane-1,5-diol?
The InChIKey is PDDSOQIAKBOSTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.CH4O2/c6-4-2-1-3-5-7;2-1-3/h6-7H,1-5H2;2-3H,1H2.
What are the key properties of methanediol;pentane-1,5-diol?
methanediol;pentane-1,5-diol has a molecular weight of 152.19 g/mol, XLogP of -0.93, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanediol;pentane-1,5-diol is sourced from PubChem (CID 90027781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).