CID 174954597

C4H12O5 — CID 174954597

IUPAC—
SMILESOCCCCO.OOO
InChIInChI=1S/C4H10O2.H2O3/c5-3-1-2-4-6;1-3-2/h5-6H,1-4H2;1-2H
InChIKeyODYGXKCHXCLATJ-UHFFFAOYSA-N
MW140.13 g/mol
LogP-0.30
Rot. Bonds3

About CID 174954597

CID 174954597 (PubChem CID 174954597) has the molecular formula C4H12O5 and a molecular weight of 140.13 g/mol.

Molecular Properties

Compound NameCID 174954597
PubChem CID174954597
Molecular FormulaC4H12O5
Molecular Weight140.13 g/mol
Exact Mass140.07
IUPAC Name—
SMILESOCCCCO.OOO
InChIInChI=1S/C4H10O2.H2O3/c5-3-1-2-4-6;1-3-2/h5-6H,1-4H2;1-2H
InChIKeyODYGXKCHXCLATJ-UHFFFAOYSA-N
XLogP-0.30
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.13
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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CID 87338508
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azane;octakis(butane-1,4-diol)
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hexane-1,6-diol;hydroiodide
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Frequently Asked Questions

What is the IUPAC name of CID 174954597?
The IUPAC name of CID 174954597 (CID 174954597) is not available.
What is the SMILES notation for CID 174954597?
The canonical SMILES for CID 174954597 is OCCCCO.OOO.
What is the InChIKey of CID 174954597?
The InChIKey is ODYGXKCHXCLATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.H2O3/c5-3-1-2-4-6;1-3-2/h5-6H,1-4H2;1-2H.
What are the key properties of CID 174954597?
CID 174954597 has a molecular weight of 140.13 g/mol, XLogP of -0.30, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174954597 is sourced from PubChem (CID 174954597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).