CID 175978198

C13H16LiO2 — CID 175978198

IUPAC—
SMILESC=C(C)C(=O)OCCCc1ccccc1.[Li]
InChIInChI=1S/C13H16O2.Li/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12;/h3-5,7-8H,1,6,9-10H2,2H3;
InChIKeyPRXXTJKZRLQTFF-UHFFFAOYSA-N
MW211.21 g/mol
LogP2.36
Rot. Bonds5

About CID 175978198

CID 175978198 (PubChem CID 175978198) has the molecular formula C13H16LiO2 and a molecular weight of 211.21 g/mol.

Molecular Properties

Compound NameCID 175978198
PubChem CID175978198
Molecular FormulaC13H16LiO2
Molecular Weight211.21 g/mol
Exact Mass211.13
IUPAC Name—
SMILESC=C(C)C(=O)OCCCc1ccccc1.[Li]
InChIInChI=1S/C13H16O2.Li/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12;/h3-5,7-8H,1,6,9-10H2,2H3;
InChIKeyPRXXTJKZRLQTFF-UHFFFAOYSA-N
XLogP2.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 175978198?
The IUPAC name of CID 175978198 (CID 175978198) is not available.
What is the SMILES notation for CID 175978198?
The canonical SMILES for CID 175978198 is C=C(C)C(=O)OCCCc1ccccc1.[Li].
What is the InChIKey of CID 175978198?
The InChIKey is PRXXTJKZRLQTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2.Li/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12;/h3-5,7-8H,1,6,9-10H2,2H3;.
What are the key properties of CID 175978198?
CID 175978198 has a molecular weight of 211.21 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175978198 is sourced from PubChem (CID 175978198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).