deuterioethyne;2-ethyl-4-phenylhexanoic acid

C16H22O2 — CID 91035178

IUPACdeuterioethyne;2-ethyl-4-phenylhexanoic acid
SMILESCCC(CC(CC)c1ccccc1)C(=O)O.[2H]C#C
InChIInChI=1S/C14H20O2.C2H2/c1-3-11(10-12(4-2)14(15)16)13-8-6-5-7-9-13;1-2/h5-9,11-12H,3-4,10H2,1-2H3,(H,15,16);1-2H/i;1D
InChIKeyOBLBAPDMBKQSIY-DIYDOPDJSA-N
MW247.36 g/mol
LogP3.93
Rot. Bonds6

About deuterioethyne;2-ethyl-4-phenylhexanoic acid

deuterioethyne;2-ethyl-4-phenylhexanoic acid (PubChem CID 91035178) has the molecular formula C16H22O2 and a molecular weight of 247.36 g/mol. Its IUPAC name is deuterioethyne;2-ethyl-4-phenylhexanoic acid.

Molecular Properties

Compound Namedeuterioethyne;2-ethyl-4-phenylhexanoic acid
PubChem CID91035178
Molecular FormulaC16H22O2
Molecular Weight247.36 g/mol
Exact Mass247.17
IUPAC Namedeuterioethyne;2-ethyl-4-phenylhexanoic acid
SMILESCCC(CC(CC)c1ccccc1)C(=O)O.[2H]C#C
InChIInChI=1S/C14H20O2.C2H2/c1-3-11(10-12(4-2)14(15)16)13-8-6-5-7-9-13;1-2/h5-9,11-12H,3-4,10H2,1-2H3,(H,15,16);1-2H/i;1D
InChIKeyOBLBAPDMBKQSIY-DIYDOPDJSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of deuterioethyne;2-ethyl-4-phenylhexanoic acid?
The IUPAC name of deuterioethyne;2-ethyl-4-phenylhexanoic acid (CID 91035178) is deuterioethyne;2-ethyl-4-phenylhexanoic acid.
What is the SMILES notation for deuterioethyne;2-ethyl-4-phenylhexanoic acid?
The canonical SMILES for deuterioethyne;2-ethyl-4-phenylhexanoic acid is CCC(CC(CC)c1ccccc1)C(=O)O.[2H]C#C.
What is the InChIKey of deuterioethyne;2-ethyl-4-phenylhexanoic acid?
The InChIKey is OBLBAPDMBKQSIY-DIYDOPDJSA-N. The full InChI is InChI=1S/C14H20O2.C2H2/c1-3-11(10-12(4-2)14(15)16)13-8-6-5-7-9-13;1-2/h5-9,11-12H,3-4,10H2,1-2H3,(H,15,16);1-2H/i;1D.
What are the key properties of deuterioethyne;2-ethyl-4-phenylhexanoic acid?
deuterioethyne;2-ethyl-4-phenylhexanoic acid has a molecular weight of 247.36 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for deuterioethyne;2-ethyl-4-phenylhexanoic acid is sourced from PubChem (CID 91035178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).