CID 100945487

C12H17O6 — CID 100945487

IUPAC—
SMILESC=CCC(C[C]1OCCO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H17O6/c1-4-5-12(10(13)15-2,11(14)16-3)8-9-17-6-7-18-9/h4H,1,5-8H2,2-3H3
InChIKeyCBIKOHVTOBNMJB-UHFFFAOYSA-N
MW257.26 g/mol
LogP0.82
Rot. Bonds6

About CID 100945487

CID 100945487 (PubChem CID 100945487) has the molecular formula C12H17O6 and a molecular weight of 257.26 g/mol.

Molecular Properties

Compound NameCID 100945487
PubChem CID100945487
Molecular FormulaC12H17O6
Molecular Weight257.26 g/mol
Exact Mass257.10
IUPAC Name—
SMILESC=CCC(C[C]1OCCO1)(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H17O6/c1-4-5-12(10(13)15-2,11(14)16-3)8-9-17-6-7-18-9/h4H,1,5-8H2,2-3H3
InChIKeyCBIKOHVTOBNMJB-UHFFFAOYSA-N
XLogP0.82
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 100945487?
The IUPAC name of CID 100945487 (CID 100945487) is not available.
What is the SMILES notation for CID 100945487?
The canonical SMILES for CID 100945487 is C=CCC(C[C]1OCCO1)(C(=O)OC)C(=O)OC.
What is the InChIKey of CID 100945487?
The InChIKey is CBIKOHVTOBNMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17O6/c1-4-5-12(10(13)15-2,11(14)16-3)8-9-17-6-7-18-9/h4H,1,5-8H2,2-3H3.
What are the key properties of CID 100945487?
CID 100945487 has a molecular weight of 257.26 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 100945487 is sourced from PubChem (CID 100945487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).