CID 58918468

C7H11O2 — CID 58918468

IUPAC—
SMILES[CH]=CC(=O)OC(C)(C)C
InChIInChI=1S/C7H11O2/c1-5-6(8)9-7(2,3)4/h1,5H,2-4H3
InChIKeyIJCSYVZYWKLGJK-UHFFFAOYSA-N
MW127.16 g/mol
LogP1.32
Rot. Bonds1

About CID 58918468

CID 58918468 (PubChem CID 58918468) has the molecular formula C7H11O2 and a molecular weight of 127.16 g/mol.

Molecular Properties

Compound NameCID 58918468
PubChem CID58918468
Molecular FormulaC7H11O2
Molecular Weight127.16 g/mol
Exact Mass127.08
IUPAC Name—
SMILES[CH]=CC(=O)OC(C)(C)C
InChIInChI=1S/C7H11O2/c1-5-6(8)9-7(2,3)4/h1,5H,2-4H3
InChIKeyIJCSYVZYWKLGJK-UHFFFAOYSA-N
XLogP1.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.16
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58918468?
The IUPAC name of CID 58918468 (CID 58918468) is not available.
What is the SMILES notation for CID 58918468?
The canonical SMILES for CID 58918468 is [CH]=CC(=O)OC(C)(C)C.
What is the InChIKey of CID 58918468?
The InChIKey is IJCSYVZYWKLGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O2/c1-5-6(8)9-7(2,3)4/h1,5H,2-4H3.
What are the key properties of CID 58918468?
CID 58918468 has a molecular weight of 127.16 g/mol, XLogP of 1.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58918468 is sourced from PubChem (CID 58918468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).