sodium;hydride;7-phenylhept-6-ynoic acid

C13H15NaO2 — CID 174614549

IUPACsodium;hydride;7-phenylhept-6-ynoic acid
SMILESO=C(O)CCCCC#Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H14O2.Na.H/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12;;/h3,5-6,9-10H,1-2,7,11H2,(H,14,15);;/q;+1;-1
InChIKeyACWAIPOQAAASMJ-UHFFFAOYSA-N
MW226.25 g/mol
LogP-0.20
Rot. Bonds4

About sodium;hydride;7-phenylhept-6-ynoic acid

sodium;hydride;7-phenylhept-6-ynoic acid (PubChem CID 174614549) has the molecular formula C13H15NaO2 and a molecular weight of 226.25 g/mol. Its IUPAC name is sodium;hydride;7-phenylhept-6-ynoic acid.

Molecular Properties

Compound Namesodium;hydride;7-phenylhept-6-ynoic acid
PubChem CID174614549
Molecular FormulaC13H15NaO2
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Namesodium;hydride;7-phenylhept-6-ynoic acid
SMILESO=C(O)CCCCC#Cc1ccccc1.[H-].[Na+]
InChIInChI=1S/C13H14O2.Na.H/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12;;/h3,5-6,9-10H,1-2,7,11H2,(H,14,15);;/q;+1;-1
InChIKeyACWAIPOQAAASMJ-UHFFFAOYSA-N
XLogP-0.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(4-phenylphenyl)hex-5-ynoic acid
CID 15588906
7-phenylhept-6-yn-2-one
CID 11084575
6-phenyl-1-[2-(2-phenylethynyl)phenyl]hex-5-yn-1-one
CID 11163873
2-hydroxy-13-phenyltridec-12-ynoic acid
CID 71119642
6-bromohex-1-ynylbenzene
CID 10728550
deca-1,9-diynylbenzene
CID 86004260
tridec-1-ynylbenzene
CID 19991064
9-(4-bromo-3-fluorophenyl)non-8-ynoic acid
CID 156692952
tetracos-12-ynedioic acid
CID 14631215
ethane;non-1-ynylbenzene
CID 143616673
1-methyl-4-(8-phenyloct-1-en-7-yn-2-yl)benzene
CID 166448261
4-[4-(4-chlorobut-1-ynyl)phenyl]butanoic acid
CID 170468538

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;7-phenylhept-6-ynoic acid?
The IUPAC name of sodium;hydride;7-phenylhept-6-ynoic acid (CID 174614549) is sodium;hydride;7-phenylhept-6-ynoic acid.
What is the SMILES notation for sodium;hydride;7-phenylhept-6-ynoic acid?
The canonical SMILES for sodium;hydride;7-phenylhept-6-ynoic acid is O=C(O)CCCCC#Cc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;7-phenylhept-6-ynoic acid?
The InChIKey is ACWAIPOQAAASMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2.Na.H/c14-13(15)11-7-2-1-4-8-12-9-5-3-6-10-12;;/h3,5-6,9-10H,1-2,7,11H2,(H,14,15);;/q;+1;-1.
What are the key properties of sodium;hydride;7-phenylhept-6-ynoic acid?
sodium;hydride;7-phenylhept-6-ynoic acid has a molecular weight of 226.25 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;7-phenylhept-6-ynoic acid is sourced from PubChem (CID 174614549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).