2-phenyl-2-prop-2-ynylpent-4-ynoic acid

C14H12O2 — CID 24864797

IUPAC2-phenyl-2-prop-2-ynylpent-4-ynoic acid
SMILESC#CCC(CC#C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H12O2/c1-3-10-14(11-4-2,13(15)16)12-8-6-5-7-9-12/h1-2,5-9H,10-11H2,(H,15,16)
InChIKeyZRDVOVULWVFOFA-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.06
Rot. Bonds4

About 2-phenyl-2-prop-2-ynylpent-4-ynoic acid

2-phenyl-2-prop-2-ynylpent-4-ynoic acid (PubChem CID 24864797) has the molecular formula C14H12O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-phenyl-2-prop-2-ynylpent-4-ynoic acid.

Molecular Properties

Compound Name2-phenyl-2-prop-2-ynylpent-4-ynoic acid
PubChem CID24864797
Molecular FormulaC14H12O2
Molecular Weight212.25 g/mol
Exact Mass212.08
IUPAC Name2-phenyl-2-prop-2-ynylpent-4-ynoic acid
SMILESC#CCC(CC#C)(C(=O)O)c1ccccc1
InChIInChI=1S/C14H12O2/c1-3-10-14(11-4-2,13(15)16)12-8-6-5-7-9-12/h1-2,5-9H,10-11H2,(H,15,16)
InChIKeyZRDVOVULWVFOFA-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.06
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-phenyl-2-[(4-prop-2-ynylphenyl)methyl]butanoic acid
CID 88842563
2-methyl-2-phenylhex-5-yn-3-one
CID 63084664
2-ethyl-5,5,5-trifluoro-2-phenylpentanoic acid
CID 79426124
2-(aminomethyl)-4,4-difluoro-2-phenylbutanoic acid
CID 106489296
2-hydroxy-2,2-diphenyl-N-prop-2-ynylacetamide
CID 15023456
4-phenyloct-1-yn-4-amine
CID 10845757
2-fluoro-2-phenylpent-4-yn-1-amine
CID 112566289
2-(hydroxymethyl)-4-methylsulfanyl-2-phenylbutanoic acid
CID 19431604
2-butyl-2-phenylpentanedioic acid
CID 67892428
(3-carboxy-3-phenylpentyl)-methylazanium
CID 143227048
(3S)-3-amino-3-benzylhex-5-yn-2-one;(2S)-2-amino-2-benzylpent-4-ynoic acid
CID 158740028
(2R,3R)-2,3-dihydroxy-2,3-diphenylbutanedioic acid
CID 101336799

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-prop-2-ynylpent-4-ynoic acid?
The IUPAC name of 2-phenyl-2-prop-2-ynylpent-4-ynoic acid (CID 24864797) is 2-phenyl-2-prop-2-ynylpent-4-ynoic acid.
What is the SMILES notation for 2-phenyl-2-prop-2-ynylpent-4-ynoic acid?
The canonical SMILES for 2-phenyl-2-prop-2-ynylpent-4-ynoic acid is C#CCC(CC#C)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-phenyl-2-prop-2-ynylpent-4-ynoic acid?
The InChIKey is ZRDVOVULWVFOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2/c1-3-10-14(11-4-2,13(15)16)12-8-6-5-7-9-12/h1-2,5-9H,10-11H2,(H,15,16).
What are the key properties of 2-phenyl-2-prop-2-ynylpent-4-ynoic acid?
2-phenyl-2-prop-2-ynylpent-4-ynoic acid has a molecular weight of 212.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-prop-2-ynylpent-4-ynoic acid is sourced from PubChem (CID 24864797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).