CID 53471629

C7H12CaO2 — CID 53471629

IUPAC—
SMILESO=C(O)C1CCCCC1.[Ca]
InChIInChI=1S/C7H12O2.Ca/c8-7(9)6-4-2-1-3-5-6;/h6H,1-5H2,(H,8,9);
InChIKeyOTMKSAPZXWOLTP-UHFFFAOYSA-N
MW168.25 g/mol
LogP1.27
Rot. Bonds1

About CID 53471629

CID 53471629 (PubChem CID 53471629) has the molecular formula C7H12CaO2 and a molecular weight of 168.25 g/mol.

Molecular Properties

Compound NameCID 53471629
PubChem CID53471629
Molecular FormulaC7H12CaO2
Molecular Weight168.25 g/mol
Exact Mass168.05
IUPAC Name—
SMILESO=C(O)C1CCCCC1.[Ca]
InChIInChI=1S/C7H12O2.Ca/c8-7(9)6-4-2-1-3-5-6;/h6H,1-5H2,(H,8,9);
InChIKeyOTMKSAPZXWOLTP-UHFFFAOYSA-N
XLogP1.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.25
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 53471629?
The IUPAC name of CID 53471629 (CID 53471629) is not available.
What is the SMILES notation for CID 53471629?
The canonical SMILES for CID 53471629 is O=C(O)C1CCCCC1.[Ca].
What is the InChIKey of CID 53471629?
The InChIKey is OTMKSAPZXWOLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.Ca/c8-7(9)6-4-2-1-3-5-6;/h6H,1-5H2,(H,8,9);.
What are the key properties of CID 53471629?
CID 53471629 has a molecular weight of 168.25 g/mol, XLogP of 1.27, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 53471629 is sourced from PubChem (CID 53471629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).