2-pent-1-ynylbenzoic acid

C12H12O2 — CID 10419975

IUPAC2-pent-1-ynylbenzoic acid
SMILESCCCC#Cc1ccccc1C(=O)O
InChIInChI=1S/C12H12O2/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14/h5-6,8-9H,2-3H2,1H3,(H,13,14)
InChIKeyUJVKVNDYFKXMOC-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.54
Rot. Bonds2

About 2-pent-1-ynylbenzoic acid

2-pent-1-ynylbenzoic acid (PubChem CID 10419975) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 2-pent-1-ynylbenzoic acid.

Molecular Properties

Compound Name2-pent-1-ynylbenzoic acid
PubChem CID10419975
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name2-pent-1-ynylbenzoic acid
SMILESCCCC#Cc1ccccc1C(=O)O
InChIInChI=1S/C12H12O2/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14/h5-6,8-9H,2-3H2,1H3,(H,13,14)
InChIKeyUJVKVNDYFKXMOC-UHFFFAOYSA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.54
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

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CID 169486396
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CID 91875011
2-hex-1-ynylbenzoyl chloride
CID 10727684
2-(4-hydroxybut-1-ynyl)-N-methyl-N-pentan-2-ylbenzamide
CID 60817182
2-hex-1-ynyl-N-phenylbenzamide
CID 102337761
N-butan-2-yl-2-(4-hydroxybut-1-ynyl)benzamide
CID 54922339
2-[2-(2-carboxy-6-dodec-1-ynylphenyl)propan-2-yl]-3-dodec-1-ynylbenzoic acid
CID 139997204
3-(4-chlorobut-1-ynyl)-2-methylbenzoic acid
CID 170468019
1-(2-hept-1-ynylphenyl)buta-2,3-dien-1-one
CID 25257766
2-[[2-[4-(methylamino)but-1-ynyl]benzoyl]amino]acetic acid
CID 170465448
2-(4-hydroxybut-1-ynyl)-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 63960510

Frequently Asked Questions

What is the IUPAC name of 2-pent-1-ynylbenzoic acid?
The IUPAC name of 2-pent-1-ynylbenzoic acid (CID 10419975) is 2-pent-1-ynylbenzoic acid.
What is the SMILES notation for 2-pent-1-ynylbenzoic acid?
The canonical SMILES for 2-pent-1-ynylbenzoic acid is CCCC#Cc1ccccc1C(=O)O.
What is the InChIKey of 2-pent-1-ynylbenzoic acid?
The InChIKey is UJVKVNDYFKXMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-2-3-4-7-10-8-5-6-9-11(10)12(13)14/h5-6,8-9H,2-3H2,1H3,(H,13,14).
What are the key properties of 2-pent-1-ynylbenzoic acid?
2-pent-1-ynylbenzoic acid has a molecular weight of 188.23 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pent-1-ynylbenzoic acid is sourced from PubChem (CID 10419975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).