CID 159174397

C6H12NaO2 — CID 159174397

IUPAC—
SMILESCCCC(C)C(=O)O.[Na]
InChIInChI=1S/C6H12O2.Na/c1-3-4-5(2)6(7)8;/h5H,3-4H2,1-2H3,(H,7,8);
InChIKeyKMCFDCBIBINYFT-UHFFFAOYSA-N
MW139.15 g/mol
LogP1.13
Rot. Bonds3

About CID 159174397

CID 159174397 (PubChem CID 159174397) has the molecular formula C6H12NaO2 and a molecular weight of 139.15 g/mol.

Molecular Properties

Compound NameCID 159174397
PubChem CID159174397
Molecular FormulaC6H12NaO2
Molecular Weight139.15 g/mol
Exact Mass139.07
IUPAC Name—
SMILESCCCC(C)C(=O)O.[Na]
InChIInChI=1S/C6H12O2.Na/c1-3-4-5(2)6(7)8;/h5H,3-4H2,1-2H3,(H,7,8);
InChIKeyKMCFDCBIBINYFT-UHFFFAOYSA-N
XLogP1.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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5-chloro-2-methyloctanoic acid
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calcium;hydride;2-methylhexanoic acid
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methanol;2-methylheptanoic acid
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heptane;2-methylheptadecanoic acid
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2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol;2-methylpentanoic acid
CID 175145054
2,10-dimethyltridecanoic acid
CID 22251986
2,15-dimethyloctadecanoic acid
CID 22251958
CID 88513173
CID 88513173
(6S)-4,6-dimethylnonan-5-one
CID 177467625
bicyclo[2.2.1]hept-2-ene;2-methylpentanoic acid
CID 67047715
2-methyloctanoic acid chloride
CID 86745562

Frequently Asked Questions

What is the IUPAC name of CID 159174397?
The IUPAC name of CID 159174397 (CID 159174397) is not available.
What is the SMILES notation for CID 159174397?
The canonical SMILES for CID 159174397 is CCCC(C)C(=O)O.[Na].
What is the InChIKey of CID 159174397?
The InChIKey is KMCFDCBIBINYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.Na/c1-3-4-5(2)6(7)8;/h5H,3-4H2,1-2H3,(H,7,8);.
What are the key properties of CID 159174397?
CID 159174397 has a molecular weight of 139.15 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159174397 is sourced from PubChem (CID 159174397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).