2-hex-3-ynylterephthalic acid

C14H14O4 — CID 22140234

IUPAC2-hex-3-ynylterephthalic acid
SMILESCCC#CCCc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C14H14O4/c1-2-3-4-5-6-10-9-11(13(15)16)7-8-12(10)14(17)18/h7-9H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyPKXHOYUKKQDZOX-UHFFFAOYSA-N
MW246.26 g/mol
LogP2.43
Rot. Bonds4

About 2-hex-3-ynylterephthalic acid

2-hex-3-ynylterephthalic acid (PubChem CID 22140234) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-hex-3-ynylterephthalic acid.

Molecular Properties

Compound Name2-hex-3-ynylterephthalic acid
PubChem CID22140234
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name2-hex-3-ynylterephthalic acid
SMILESCCC#CCCc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C14H14O4/c1-2-3-4-5-6-10-9-11(13(15)16)7-8-12(10)14(17)18/h7-9H,2,5-6H2,1H3,(H,15,16)(H,17,18)
InChIKeyPKXHOYUKKQDZOX-UHFFFAOYSA-N
XLogP2.43
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid
CID 22140263
2-heptadecylterephthalic acid
CID 19597057
2-(chloromethyl)terephthalic acid
CID 90704685
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
2-[(4-carboxyphenyl)methyl]terephthalic acid
CID 14323682
4-hydroxy-2-methylbenzoic acid;4-hydroxy-2-propylbenzoic acid
CID 70586681
4-(4-carboxy-2-ethylphenyl)-5,6-dimethylidenecyclohexa-1,3-diene-1-carboxylic acid
CID 146474530
4-chloro-3-ethylbenzoic acid
CID 21412279
4-fluoro-3-propylbenzoic acid
CID 11745258
1,4-diethyl-2-hex-3-ynylbenzene
CID 83920971
4-(2-aminopropan-2-yl)-3-ethylbenzoic acid
CID 130408549
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833

Frequently Asked Questions

What is the IUPAC name of 2-hex-3-ynylterephthalic acid?
The IUPAC name of 2-hex-3-ynylterephthalic acid (CID 22140234) is 2-hex-3-ynylterephthalic acid.
What is the SMILES notation for 2-hex-3-ynylterephthalic acid?
The canonical SMILES for 2-hex-3-ynylterephthalic acid is CCC#CCCc1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-hex-3-ynylterephthalic acid?
The InChIKey is PKXHOYUKKQDZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-2-3-4-5-6-10-9-11(13(15)16)7-8-12(10)14(17)18/h7-9H,2,5-6H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-hex-3-ynylterephthalic acid?
2-hex-3-ynylterephthalic acid has a molecular weight of 246.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-3-ynylterephthalic acid is sourced from PubChem (CID 22140234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).