sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate

C16H25NaO4 — CID 23667538

IUPACsodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate
SMILESO=C1CC(C(=O)[O-])C2(CCCCCCCCCCC2)O1.[Na+]
InChIInChI=1S/C16H26O4.Na/c17-14-12-13(15(18)19)16(20-14)10-8-6-4-2-1-3-5-7-9-11-16;/h13H,1-12H2,(H,18,19);/q;+1/p-1
InChIKeyQXWIZFNYGJZXEB-UHFFFAOYSA-M
MW304.36 g/mol
LogP-0.65
Rot. Bonds1

About sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate

sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate (PubChem CID 23667538) has the molecular formula C16H25NaO4 and a molecular weight of 304.36 g/mol. Its IUPAC name is sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate.

Molecular Properties

Compound Namesodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate
PubChem CID23667538
Molecular FormulaC16H25NaO4
Molecular Weight304.36 g/mol
Exact Mass304.17
IUPAC Namesodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate
SMILESO=C1CC(C(=O)[O-])C2(CCCCCCCCCCC2)O1.[Na+]
InChIInChI=1S/C16H26O4.Na/c17-14-12-13(15(18)19)16(20-14)10-8-6-4-2-1-3-5-7-9-11-16;/h13H,1-12H2,(H,18,19);/q;+1/p-1
InChIKeyQXWIZFNYGJZXEB-UHFFFAOYSA-M
XLogP-0.65
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate?
The IUPAC name of sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate (CID 23667538) is sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate.
What is the SMILES notation for sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate?
The canonical SMILES for sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate is O=C1CC(C(=O)[O-])C2(CCCCCCCCCCC2)O1.[Na+].
What is the InChIKey of sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate?
The InChIKey is QXWIZFNYGJZXEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H26O4.Na/c17-14-12-13(15(18)19)16(20-14)10-8-6-4-2-1-3-5-7-9-11-16;/h13H,1-12H2,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate?
sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate has a molecular weight of 304.36 g/mol, XLogP of -0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxo-1-oxaspiro[4.11]hexadecane-4-carboxylate is sourced from PubChem (CID 23667538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).