CID 87625662

C6H12O4 — CID 87625662

IUPAC—
SMILESC=CCOCC=C.OOO
InChIInChI=1S/C6H10O.H2O3/c1-3-5-7-6-4-2;1-3-2/h3-4H,1-2,5-6H2;1-2H
InChIKeyPRHGDIWPNVLDDD-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.32
Rot. Bonds4

About CID 87625662

CID 87625662 (PubChem CID 87625662) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol.

Molecular Properties

Compound NameCID 87625662
PubChem CID87625662
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name—
SMILESC=CCOCC=C.OOO
InChIInChI=1S/C6H10O.H2O3/c1-3-5-7-6-4-2;1-3-2/h3-4H,1-2,5-6H2;1-2H
InChIKeyPRHGDIWPNVLDDD-UHFFFAOYSA-N
XLogP1.32
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 87625662?
The IUPAC name of CID 87625662 (CID 87625662) is not available.
What is the SMILES notation for CID 87625662?
The canonical SMILES for CID 87625662 is C=CCOCC=C.OOO.
What is the InChIKey of CID 87625662?
The InChIKey is PRHGDIWPNVLDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.H2O3/c1-3-5-7-6-4-2;1-3-2/h3-4H,1-2,5-6H2;1-2H.
What are the key properties of CID 87625662?
CID 87625662 has a molecular weight of 148.16 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87625662 is sourced from PubChem (CID 87625662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).