4-hex-1-ynyl-3-methoxybenzoic acid

C14H16O3 — CID 68567849

IUPAC4-hex-1-ynyl-3-methoxybenzoic acid
SMILESCCCCC#Cc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C14H16O3/c1-3-4-5-6-7-11-8-9-12(14(15)16)10-13(11)17-2/h8-10H,3-5H2,1-2H3,(H,15,16)
InChIKeyAVZFJWBOXKXIBW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.94
Rot. Bonds4

About 4-hex-1-ynyl-3-methoxybenzoic acid

4-hex-1-ynyl-3-methoxybenzoic acid (PubChem CID 68567849) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-hex-1-ynyl-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-hex-1-ynyl-3-methoxybenzoic acid
PubChem CID68567849
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name4-hex-1-ynyl-3-methoxybenzoic acid
SMILESCCCCC#Cc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C14H16O3/c1-3-4-5-6-7-11-8-9-12(14(15)16)10-13(11)17-2/h8-10H,3-5H2,1-2H3,(H,15,16)
InChIKeyAVZFJWBOXKXIBW-UHFFFAOYSA-N
XLogP2.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277
(4-benzoyl-2-hex-1-ynylphenyl) acetate
CID 10687166
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
3,4-di(tridecoxy)benzoic acid
CID 66940296
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
4-amino-3-methoxybenzoic acid;ethane
CID 91282219
2-pentoxyterephthalic acid
CID 86182031
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335

Frequently Asked Questions

What is the IUPAC name of 4-hex-1-ynyl-3-methoxybenzoic acid?
The IUPAC name of 4-hex-1-ynyl-3-methoxybenzoic acid (CID 68567849) is 4-hex-1-ynyl-3-methoxybenzoic acid.
What is the SMILES notation for 4-hex-1-ynyl-3-methoxybenzoic acid?
The canonical SMILES for 4-hex-1-ynyl-3-methoxybenzoic acid is CCCCC#Cc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-hex-1-ynyl-3-methoxybenzoic acid?
The InChIKey is AVZFJWBOXKXIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-4-5-6-7-11-8-9-12(14(15)16)10-13(11)17-2/h8-10H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-hex-1-ynyl-3-methoxybenzoic acid?
4-hex-1-ynyl-3-methoxybenzoic acid has a molecular weight of 232.28 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-1-ynyl-3-methoxybenzoic acid is sourced from PubChem (CID 68567849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).