CID 5488850

C6H13O — CID 5488850

IUPAC—
SMILESCCCCCC[O]
InChIInChI=1S/C6H13O/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKeyGPYKQOCYDCMGOA-UHFFFAOYSA-N
MW101.17 g/mol
LogP2.00
Rot. Bonds4

About CID 5488850

CID 5488850 (PubChem CID 5488850) has the molecular formula C6H13O and a molecular weight of 101.17 g/mol.

Molecular Properties

Compound NameCID 5488850
PubChem CID5488850
Molecular FormulaC6H13O
Molecular Weight101.17 g/mol
Exact Mass101.10
IUPAC Name—
SMILESCCCCCC[O]
InChIInChI=1S/C6H13O/c1-2-3-4-5-6-7/h2-6H2,1H3
InChIKeyGPYKQOCYDCMGOA-UHFFFAOYSA-N
XLogP2.00
TPSA19.90 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-Hexanol
CID 8103
1-Pentanol
CID 6276
Heptanol
CID 8129
1,6-Hexanediol
CID 12374
2-Hexanol
CID 12297
2-Heptanol
CID 10976
Hexanediol
CID 147023
2-Heptanol, (+)-
CID 2724897
2-Heptanol, (-)-
CID 6992611
Hexanol, 6-fluoro-
CID 9768
1,3-Hexanediol
CID 210704
(2S)-hexan-2-ol
CID 638097

Frequently Asked Questions

What is the IUPAC name of CID 5488850?
The IUPAC name of CID 5488850 (CID 5488850) is not available.
What is the SMILES notation for CID 5488850?
The canonical SMILES for CID 5488850 is CCCCCC[O].
What is the InChIKey of CID 5488850?
The InChIKey is GPYKQOCYDCMGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O/c1-2-3-4-5-6-7/h2-6H2,1H3.
What are the key properties of CID 5488850?
CID 5488850 has a molecular weight of 101.17 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 5488850 is sourced from PubChem (CID 5488850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).