CID 59111780

C6H10O2 — CID 59111780

IUPAC—
SMILES[CH]CCOOCC=C
InChIInChI=1S/C6H10O2/c1-3-5-7-8-6-4-2/h1,4H,2-3,5-6H2
InChIKeySCCXYCGLGCRLFG-UHFFFAOYSA-N
MW114.14 g/mol
LogP1.22
Rot. Bonds5

About CID 59111780

CID 59111780 (PubChem CID 59111780) has the molecular formula C6H10O2 and a molecular weight of 114.14 g/mol.

Molecular Properties

Compound NameCID 59111780
PubChem CID59111780
Molecular FormulaC6H10O2
Molecular Weight114.14 g/mol
Exact Mass114.07
IUPAC Name—
SMILES[CH]CCOOCC=C
InChIInChI=1S/C6H10O2/c1-3-5-7-8-6-4-2/h1,4H,2-3,5-6H2
InChIKeySCCXYCGLGCRLFG-UHFFFAOYSA-N
XLogP1.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.14
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59111780?
The IUPAC name of CID 59111780 (CID 59111780) is not available.
What is the SMILES notation for CID 59111780?
The canonical SMILES for CID 59111780 is [CH]CCOOCC=C.
What is the InChIKey of CID 59111780?
The InChIKey is SCCXYCGLGCRLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O2/c1-3-5-7-8-6-4-2/h1,4H,2-3,5-6H2.
What are the key properties of CID 59111780?
CID 59111780 has a molecular weight of 114.14 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59111780 is sourced from PubChem (CID 59111780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).