CID 59071496

C6H11O2 — CID 59071496

IUPAC—
SMILESCCOC([O])=C(C)C
InChIInChI=1S/C6H11O2/c1-4-8-6(7)5(2)3/h4H2,1-3H3
InChIKeyAUEHTSMDHOGTHZ-UHFFFAOYSA-N
MW115.15 g/mol
LogP1.70
Rot. Bonds2

About CID 59071496

CID 59071496 (PubChem CID 59071496) has the molecular formula C6H11O2 and a molecular weight of 115.15 g/mol.

Molecular Properties

Compound NameCID 59071496
PubChem CID59071496
Molecular FormulaC6H11O2
Molecular Weight115.15 g/mol
Exact Mass115.08
IUPAC Name—
SMILESCCOC([O])=C(C)C
InChIInChI=1S/C6H11O2/c1-4-8-6(7)5(2)3/h4H2,1-3H3
InChIKeyAUEHTSMDHOGTHZ-UHFFFAOYSA-N
XLogP1.70
TPSA29.13 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.15
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59071496?
The IUPAC name of CID 59071496 (CID 59071496) is not available.
What is the SMILES notation for CID 59071496?
The canonical SMILES for CID 59071496 is CCOC([O])=C(C)C.
What is the InChIKey of CID 59071496?
The InChIKey is AUEHTSMDHOGTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O2/c1-4-8-6(7)5(2)3/h4H2,1-3H3.
What are the key properties of CID 59071496?
CID 59071496 has a molecular weight of 115.15 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59071496 is sourced from PubChem (CID 59071496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).