CID 172731803

C9H18NaO2 — CID 172731803

IUPAC—
SMILESCOCC1CCC(CO)CC1.[Na]
InChIInChI=1S/C9H18O2.Na/c1-11-7-9-4-2-8(6-10)3-5-9;/h8-10H,2-7H2,1H3;
InChIKeyHWYRGWOCQASQFS-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.05
Rot. Bonds3

About CID 172731803

CID 172731803 (PubChem CID 172731803) has the molecular formula C9H18NaO2 and a molecular weight of 181.23 g/mol.

Molecular Properties

Compound NameCID 172731803
PubChem CID172731803
Molecular FormulaC9H18NaO2
Molecular Weight181.23 g/mol
Exact Mass181.12
IUPAC Name—
SMILESCOCC1CCC(CO)CC1.[Na]
InChIInChI=1S/C9H18O2.Na/c1-11-7-9-4-2-8(6-10)3-5-9;/h8-10H,2-7H2,1H3;
InChIKeyHWYRGWOCQASQFS-UHFFFAOYSA-N
XLogP1.05
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 172731803?
The IUPAC name of CID 172731803 (CID 172731803) is not available.
What is the SMILES notation for CID 172731803?
The canonical SMILES for CID 172731803 is COCC1CCC(CO)CC1.[Na].
What is the InChIKey of CID 172731803?
The InChIKey is HWYRGWOCQASQFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2.Na/c1-11-7-9-4-2-8(6-10)3-5-9;/h8-10H,2-7H2,1H3;.
What are the key properties of CID 172731803?
CID 172731803 has a molecular weight of 181.23 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172731803 is sourced from PubChem (CID 172731803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).