2-ethynyl-2-(2-phenylethyl)hexanoic acid

C16H20O2 — CID 118039929

IUPAC2-ethynyl-2-(2-phenylethyl)hexanoic acid
SMILESC#CC(CCCC)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20O2/c1-3-5-12-16(4-2,15(17)18)13-11-14-9-7-6-8-10-14/h2,6-10H,3,5,11-13H2,1H3,(H,17,18)
InChIKeyLNQGNIZWODSGHO-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.51
Rot. Bonds7

About 2-ethynyl-2-(2-phenylethyl)hexanoic acid

2-ethynyl-2-(2-phenylethyl)hexanoic acid (PubChem CID 118039929) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-ethynyl-2-(2-phenylethyl)hexanoic acid.

Molecular Properties

Compound Name2-ethynyl-2-(2-phenylethyl)hexanoic acid
PubChem CID118039929
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-ethynyl-2-(2-phenylethyl)hexanoic acid
SMILESC#CC(CCCC)(CCc1ccccc1)C(=O)O
InChIInChI=1S/C16H20O2/c1-3-5-12-16(4-2,15(17)18)13-11-14-9-7-6-8-10-14/h2,6-10H,3,5,11-13H2,1H3,(H,17,18)
InChIKeyLNQGNIZWODSGHO-UHFFFAOYSA-N
XLogP3.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(3-phenylpropanoyl)hexanoic acid
CID 67277107
butylbenzene;carbonic acid
CID 158278492
azane;2,2-bis(3-phenylpropanoyl)hexanoic acid
CID 67277106
2-amino-2-(2-phenylethyl)heptanamide
CID 18682968
carbonic acid;pentylbenzene
CID 157127683
2-dodecyl-2-(3-phenylpropyl)propanedioic acid
CID 139782878
(2R)-2-methyl-2-(phenylmethoxyamino)hexanoic acid
CID 142647385
[(3S)-3-ethyl-3-methylpent-4-ynyl]benzene
CID 134967754
3-methyl-1-phenylheptan-3-amine
CID 121493813
2-methyl-3-oxo-2-(2-phenylethyl)butanoic acid
CID 174626222
2-[2-(4-carboxyoctan-4-yl)phenyl]-2-propylhexanoic acid
CID 158765235
2,2-dihydroxy-4-phenylbutanoic acid
CID 54448569

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-2-(2-phenylethyl)hexanoic acid?
The IUPAC name of 2-ethynyl-2-(2-phenylethyl)hexanoic acid (CID 118039929) is 2-ethynyl-2-(2-phenylethyl)hexanoic acid.
What is the SMILES notation for 2-ethynyl-2-(2-phenylethyl)hexanoic acid?
The canonical SMILES for 2-ethynyl-2-(2-phenylethyl)hexanoic acid is C#CC(CCCC)(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-ethynyl-2-(2-phenylethyl)hexanoic acid?
The InChIKey is LNQGNIZWODSGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-5-12-16(4-2,15(17)18)13-11-14-9-7-6-8-10-14/h2,6-10H,3,5,11-13H2,1H3,(H,17,18).
What are the key properties of 2-ethynyl-2-(2-phenylethyl)hexanoic acid?
2-ethynyl-2-(2-phenylethyl)hexanoic acid has a molecular weight of 244.33 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-2-(2-phenylethyl)hexanoic acid is sourced from PubChem (CID 118039929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).