CID 11736493

C13H16O4 — CID 11736493

IUPAC—
SMILESC1=CC2(OCCO2)[C@@H]2C=CC3(OCCO3)[C@H]1C2
InChIInChI=1S/C13H16O4/c1-3-12(14-5-6-15-12)11-2-4-13(10(1)9-11)16-7-8-17-13/h1-4,10-11H,5-9H2/t10-,11-/m1/s1
InChIKeyYTGSNFAXDJACEF-GHMZBOCLSA-N
MW236.27 g/mol
LogP1.23
Rot. Bonds

About CID 11736493

CID 11736493 (PubChem CID 11736493) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol.

Molecular Properties

Compound NameCID 11736493
PubChem CID11736493
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name—
SMILESC1=CC2(OCCO2)[C@@H]2C=CC3(OCCO3)[C@H]1C2
InChIInChI=1S/C13H16O4/c1-3-12(14-5-6-15-12)11-2-4-13(10(1)9-11)16-7-8-17-13/h1-4,10-11H,5-9H2/t10-,11-/m1/s1
InChIKeyYTGSNFAXDJACEF-GHMZBOCLSA-N
XLogP1.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11736493?
The IUPAC name of CID 11736493 (CID 11736493) is not available.
What is the SMILES notation for CID 11736493?
The canonical SMILES for CID 11736493 is C1=CC2(OCCO2)[C@@H]2C=CC3(OCCO3)[C@H]1C2.
What is the InChIKey of CID 11736493?
The InChIKey is YTGSNFAXDJACEF-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H16O4/c1-3-12(14-5-6-15-12)11-2-4-13(10(1)9-11)16-7-8-17-13/h1-4,10-11H,5-9H2/t10-,11-/m1/s1.
What are the key properties of CID 11736493?
CID 11736493 has a molecular weight of 236.27 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11736493 is sourced from PubChem (CID 11736493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).