4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid

C16H14O4 — CID 24823169

IUPAC4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#CC2=CCCCC2)cc1C(=O)O
InChIInChI=1S/C16H14O4/c17-15(18)13-9-8-12(10-14(13)16(19)20)7-6-11-4-2-1-3-5-11/h4,8-10H,1-3,5H2,(H,17,18)(H,19,20)
InChIKeyBYWCWRYBEDKSTI-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.93
Rot. Bonds2

About 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid

4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid (PubChem CID 24823169) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid
PubChem CID24823169
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid
SMILESO=C(O)c1ccc(C#CC2=CCCCC2)cc1C(=O)O
InChIInChI=1S/C16H14O4/c17-15(18)13-9-8-12(10-14(13)16(19)20)7-6-11-4-2-1-3-5-11/h4,8-10H,1-3,5H2,(H,17,18)(H,19,20)
InChIKeyBYWCWRYBEDKSTI-UHFFFAOYSA-N
XLogP2.93
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.93
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-(3,4-dicarboxyphenyl)ethynyl]phthalic acid
CID 146344853
3-[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]propanoic acid
CID 127030714
4-[2-(3,5-dicarboxyphenyl)ethynyl]phthalic acid
CID 139987206
4-[2-(3,4-difluorophenyl)ethynyl]phthalic acid
CID 11493184
4-[2-(4-phenylphenyl)ethynyl]phthalic acid
CID 11537443
4-(cyclohexen-1-yl)-1-phenylbut-3-yn-2-one
CID 11708384
4-[2-[2-(trifluoromethyl)phenyl]ethynyl]phthalic acid
CID 59676282
2-bromonaphthalene;2-[2-(cyclohexen-1-yl)ethynyl]naphthalene;1-ethynylcyclohexene
CID 157273854
2-[2-carboxy-5-(2-phenylethynyl)phenyl]-4-(2-phenylethynyl)benzoic acid
CID 22140199
propan-2-yl 4-(cyclohexen-1-yl)-2-oxobut-3-ynoate
CID 11310564
9-[2-(cyclohexen-1-yl)ethynyl]phenanthrene
CID 102411203
3-benzylidene-5-(cyclohexen-1-yl)pent-4-yn-2-one
CID 141303782

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid?
The IUPAC name of 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid (CID 24823169) is 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid.
What is the SMILES notation for 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid is O=C(O)c1ccc(C#CC2=CCCCC2)cc1C(=O)O.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid?
The InChIKey is BYWCWRYBEDKSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-15(18)13-9-8-12(10-14(13)16(19)20)7-6-11-4-2-1-3-5-11/h4,8-10H,1-3,5H2,(H,17,18)(H,19,20).
What are the key properties of 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid?
4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid has a molecular weight of 270.28 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexen-1-yl)ethynyl]phthalic acid is sourced from PubChem (CID 24823169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).