CID 158204021

C7H12NaO2 — CID 158204021

IUPAC—
SMILESCCCCC=CC(=O)O.[Na]
InChIInChI=1S/C7H12O2.Na/c1-2-3-4-5-6-7(8)9;/h5-6H,2-4H2,1H3,(H,8,9);
InChIKeyGBGWIARBSAFYIW-UHFFFAOYSA-N
MW151.16 g/mol
LogP1.44
Rot. Bonds4

About CID 158204021

CID 158204021 (PubChem CID 158204021) has the molecular formula C7H12NaO2 and a molecular weight of 151.16 g/mol.

Molecular Properties

Compound NameCID 158204021
PubChem CID158204021
Molecular FormulaC7H12NaO2
Molecular Weight151.16 g/mol
Exact Mass151.07
IUPAC Name—
SMILESCCCCC=CC(=O)O.[Na]
InChIInChI=1S/C7H12O2.Na/c1-2-3-4-5-6-7(8)9;/h5-6H,2-4H2,1H3,(H,8,9);
InChIKeyGBGWIARBSAFYIW-UHFFFAOYSA-N
XLogP1.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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octadeca-2,11,13-trienoic acid
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(2Z,5Z,8Z,11Z)-hexadeca-2,5,8,11-tetraenoic acid
CID 131839761
icosa-2,11-dienoic acid
CID 54537818
bis(heptadec-2-enoic acid);zinc
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icosa-2,12-dienoic acid
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Frequently Asked Questions

What is the IUPAC name of CID 158204021?
The IUPAC name of CID 158204021 (CID 158204021) is not available.
What is the SMILES notation for CID 158204021?
The canonical SMILES for CID 158204021 is CCCCC=CC(=O)O.[Na].
What is the InChIKey of CID 158204021?
The InChIKey is GBGWIARBSAFYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.Na/c1-2-3-4-5-6-7(8)9;/h5-6H,2-4H2,1H3,(H,8,9);.
What are the key properties of CID 158204021?
CID 158204021 has a molecular weight of 151.16 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158204021 is sourced from PubChem (CID 158204021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).