CID 167361270

C9H12O4 — CID 167361270

IUPAC—
SMILES[CH]COC(=C)C(=O)COCCO[CH]
InChIInChI=1S/C9H12O4/c1-4-13-8(2)9(10)7-12-6-5-11-3/h1,3H,2,4-7H2
InChIKeyVHSPYDBNACNTNY-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.50
Rot. Bonds8

About CID 167361270

CID 167361270 (PubChem CID 167361270) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol.

Molecular Properties

Compound NameCID 167361270
PubChem CID167361270
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name—
SMILES[CH]COC(=C)C(=O)COCCO[CH]
InChIInChI=1S/C9H12O4/c1-4-13-8(2)9(10)7-12-6-5-11-3/h1,3H,2,4-7H2
InChIKeyVHSPYDBNACNTNY-UHFFFAOYSA-N
XLogP0.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 167361270?
The IUPAC name of CID 167361270 (CID 167361270) is not available.
What is the SMILES notation for CID 167361270?
The canonical SMILES for CID 167361270 is [CH]COC(=C)C(=O)COCCO[CH].
What is the InChIKey of CID 167361270?
The InChIKey is VHSPYDBNACNTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-13-8(2)9(10)7-12-6-5-11-3/h1,3H,2,4-7H2.
What are the key properties of CID 167361270?
CID 167361270 has a molecular weight of 184.19 g/mol, XLogP of 0.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167361270 is sourced from PubChem (CID 167361270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).