CID 58077813

C11H12O3 — CID 58077813

IUPAC—
SMILES[CH][C@H]1CC[C@@H]2O[C@@H](C#C)C[C@]2(C=O)O1
InChIInChI=1S/C11H12O3/c1-3-9-6-11(7-12)10(13-9)5-4-8(2)14-11/h1-2,7-10H,4-6H2/t8-,9-,10-,11+/m0/s1
InChIKeyCSVJLQKPWBCZBK-XWLWVQCSSA-N
MW192.21 g/mol
LogP0.60
Rot. Bonds1

About CID 58077813

CID 58077813 (PubChem CID 58077813) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol.

Molecular Properties

Compound NameCID 58077813
PubChem CID58077813
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name—
SMILES[CH][C@H]1CC[C@@H]2O[C@@H](C#C)C[C@]2(C=O)O1
InChIInChI=1S/C11H12O3/c1-3-9-6-11(7-12)10(13-9)5-4-8(2)14-11/h1-2,7-10H,4-6H2/t8-,9-,10-,11+/m0/s1
InChIKeyCSVJLQKPWBCZBK-XWLWVQCSSA-N
XLogP0.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58077813?
The IUPAC name of CID 58077813 (CID 58077813) is not available.
What is the SMILES notation for CID 58077813?
The canonical SMILES for CID 58077813 is [CH][C@H]1CC[C@@H]2O[C@@H](C#C)C[C@]2(C=O)O1.
What is the InChIKey of CID 58077813?
The InChIKey is CSVJLQKPWBCZBK-XWLWVQCSSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-9-6-11(7-12)10(13-9)5-4-8(2)14-11/h1-2,7-10H,4-6H2/t8-,9-,10-,11+/m0/s1.
What are the key properties of CID 58077813?
CID 58077813 has a molecular weight of 192.21 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58077813 is sourced from PubChem (CID 58077813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).