4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid

C29H32O4 — CID 22140263

IUPAC4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid
SMILESCCC#CCCc1cc(C(=O)O)ccc1C(C)(C)c1ccc(C(=O)O)cc1CCC#CCC
InChIInChI=1S/C29H32O4/c1-5-7-9-11-13-21-19-23(27(30)31)15-17-25(21)29(3,4)26-18-16-24(28(32)33)20-22(26)14-12-10-8-6-2/h15-20H,5-6,11-14H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyUFZPVSGVBDRGIH-UHFFFAOYSA-N
MW444.57 g/mol
LogP6.10
Rot. Bonds8

About 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid

4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid (PubChem CID 22140263) has the molecular formula C29H32O4 and a molecular weight of 444.57 g/mol. Its IUPAC name is 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid
PubChem CID22140263
Molecular FormulaC29H32O4
Molecular Weight444.57 g/mol
Exact Mass444.23
IUPAC Name4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid
SMILESCCC#CCCc1cc(C(=O)O)ccc1C(C)(C)c1ccc(C(=O)O)cc1CCC#CCC
InChIInChI=1S/C29H32O4/c1-5-7-9-11-13-21-19-23(27(30)31)15-17-25(21)29(3,4)26-18-16-24(28(32)33)20-22(26)14-12-10-8-6-2/h15-20H,5-6,11-14H2,1-4H3,(H,30,31)(H,32,33)
InChIKeyUFZPVSGVBDRGIH-UHFFFAOYSA-N
XLogP6.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.57
LogP ≤ 56.10
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

2-hex-3-ynylterephthalic acid
CID 22140234
4-[2-(4-carboxy-2-prop-2-enylphenyl)propan-2-yl]-3-prop-2-enylbenzoic acid
CID 139984782
4-(2-aminopropan-2-yl)-3-ethylbenzoic acid
CID 130408549
3-(2-cyanoethyl)-4-methylbenzoic acid
CID 131050997
4-[2-[4-carboxy-2-(trifluoromethyl)phenyl]propan-2-yl]-3-(trifluoromethyl)benzoic acid
CID 139971015
4-chloro-3-ethylbenzoic acid
CID 21412279
1,4-diethyl-2-hex-3-ynylbenzene
CID 83920971
4-fluoro-3-propylbenzoic acid
CID 11745258
3-ethyl-4-(iodomethyl)benzoic acid
CID 91883748
3-amino-4-tert-butylbenzoic acid;hydrochloride
CID 119099217
3,4-didodecylbenzoic acid
CID 71073316
2-(chloromethyl)terephthalic acid
CID 90704685

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid?
The IUPAC name of 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid (CID 22140263) is 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid.
What is the SMILES notation for 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid?
The canonical SMILES for 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid is CCC#CCCc1cc(C(=O)O)ccc1C(C)(C)c1ccc(C(=O)O)cc1CCC#CCC.
What is the InChIKey of 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid?
The InChIKey is UFZPVSGVBDRGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O4/c1-5-7-9-11-13-21-19-23(27(30)31)15-17-25(21)29(3,4)26-18-16-24(28(32)33)20-22(26)14-12-10-8-6-2/h15-20H,5-6,11-14H2,1-4H3,(H,30,31)(H,32,33).
What are the key properties of 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid?
4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid has a molecular weight of 444.57 g/mol, XLogP of 6.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxy-2-hex-3-ynylphenyl)propan-2-yl]-3-hex-3-ynylbenzoic acid is sourced from PubChem (CID 22140263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).