CID 12996076

C11H16O3 — CID 12996076

IUPAC—
SMILESC1COC2(CC[C@H]3[C@@H]2CC[C@]32CO2)O1
InChIInChI=1S/C11H16O3/c1-3-10(7-14-10)8-2-4-11(9(1)8)12-5-6-13-11/h8-9H,1-7H2/t8-,9-,10-/m0/s1
InChIKeySHMKWSUXGBGPGR-GUBZILKMSA-N
MW196.25 g/mol
LogP1.32
Rot. Bonds

About CID 12996076

CID 12996076 (PubChem CID 12996076) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol.

Molecular Properties

Compound NameCID 12996076
PubChem CID12996076
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name—
SMILESC1COC2(CC[C@H]3[C@@H]2CC[C@]32CO2)O1
InChIInChI=1S/C11H16O3/c1-3-10(7-14-10)8-2-4-11(9(1)8)12-5-6-13-11/h8-9H,1-7H2/t8-,9-,10-/m0/s1
InChIKeySHMKWSUXGBGPGR-GUBZILKMSA-N
XLogP1.32
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 12996076?
The IUPAC name of CID 12996076 (CID 12996076) is not available.
What is the SMILES notation for CID 12996076?
The canonical SMILES for CID 12996076 is C1COC2(CC[C@H]3[C@@H]2CC[C@]32CO2)O1.
What is the InChIKey of CID 12996076?
The InChIKey is SHMKWSUXGBGPGR-GUBZILKMSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-10(7-14-10)8-2-4-11(9(1)8)12-5-6-13-11/h8-9H,1-7H2/t8-,9-,10-/m0/s1.
What are the key properties of CID 12996076?
CID 12996076 has a molecular weight of 196.25 g/mol, XLogP of 1.32, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 12996076 is sourced from PubChem (CID 12996076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).