CID 171750508

C7H11O2 — CID 171750508

IUPAC—
SMILESC=CC[C](C)C(=O)OC
InChIInChI=1S/C7H11O2/c1-4-5-6(2)7(8)9-3/h4H,1,5H2,2-3H3
InChIKeyXGXHCOPRPIXMOW-UHFFFAOYSA-N
MW127.16 g/mol
LogP1.33
Rot. Bonds3

About CID 171750508

CID 171750508 (PubChem CID 171750508) has the molecular formula C7H11O2 and a molecular weight of 127.16 g/mol.

Molecular Properties

Compound NameCID 171750508
PubChem CID171750508
Molecular FormulaC7H11O2
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name—
SMILESC=CC[C](C)C(=O)OC
InChIInChI=1S/C7H11O2/c1-4-5-6(2)7(8)9-3/h4H,1,5H2,2-3H3
InChIKeyXGXHCOPRPIXMOW-UHFFFAOYSA-N
XLogP1.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 171750508?
The IUPAC name of CID 171750508 (CID 171750508) is not available.
What is the SMILES notation for CID 171750508?
The canonical SMILES for CID 171750508 is C=CC[C](C)C(=O)OC.
What is the InChIKey of CID 171750508?
The InChIKey is XGXHCOPRPIXMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2/c1-4-5-6(2)7(8)9-3/h4H,1,5H2,2-3H3.
What are the key properties of CID 171750508?
CID 171750508 has a molecular weight of 127.16 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171750508 is sourced from PubChem (CID 171750508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).