4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid

C20H19IO5 — CID 155254954

IUPAC4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid
SMILESO=C(O)c1ccc(C#CCCCCO)cc1.O=C(O)c1ccc(I)cc1
InChIInChI=1S/C13H14O3.C7H5IO2/c14-10-4-2-1-3-5-11-6-8-12(9-7-11)13(15)16;8-6-3-1-5(2-4-6)7(9)10/h6-9,14H,1-2,4,10H2,(H,15,16);1-4H,(H,9,10)
InChIKeyKATOOCRZPMYGET-UHFFFAOYSA-N
MW466.27 g/mol
LogP3.89
Rot. Bonds5

About 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid

4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid (PubChem CID 155254954) has the molecular formula C20H19IO5 and a molecular weight of 466.27 g/mol. Its IUPAC name is 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid.

Molecular Properties

Compound Name4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid
PubChem CID155254954
Molecular FormulaC20H19IO5
Molecular Weight466.27 g/mol
Exact Mass466.03
IUPAC Name4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid
SMILESO=C(O)c1ccc(C#CCCCCO)cc1.O=C(O)c1ccc(I)cc1
InChIInChI=1S/C13H14O3.C7H5IO2/c14-10-4-2-1-3-5-11-6-8-12(9-7-11)13(15)16;8-6-3-1-5(2-4-6)7(9)10/h6-9,14H,1-2,4,10H2,(H,15,16);1-4H,(H,9,10)
InChIKeyKATOOCRZPMYGET-UHFFFAOYSA-N
XLogP3.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(6-hydroxyhex-1-ynyl)benzoate
CID 134414296
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
6-(6-hydroxyhex-1-ynyl)pyridine-3-carboxylic acid
CID 160528594
4-iodobenzoic acid;nickel
CID 54603201
6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
[4-(5-hydroxypent-1-ynyl)phenyl]carbamic acid
CID 22678091
ethane-1,2-diol;octane-1,8-diol;terephthalic acid
CID 67530978
5-(4-tert-butylphenyl)pent-4-yn-1-ol
CID 22320751
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
6-(3,5-difluoro-4-iodophenyl)hex-5-yn-1-ol
CID 46849149
4-(2-carboxyethynyl)benzoic acid
CID 11106139
4-[4-[2-[4-(4-carboxybenzoyl)phenyl]ethynyl]benzoyl]benzoic acid
CID 139933830

Frequently Asked Questions

What is the IUPAC name of 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid?
The IUPAC name of 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid (CID 155254954) is 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid.
What is the SMILES notation for 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid?
The canonical SMILES for 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid is O=C(O)c1ccc(C#CCCCCO)cc1.O=C(O)c1ccc(I)cc1.
What is the InChIKey of 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid?
The InChIKey is KATOOCRZPMYGET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3.C7H5IO2/c14-10-4-2-1-3-5-11-6-8-12(9-7-11)13(15)16;8-6-3-1-5(2-4-6)7(9)10/h6-9,14H,1-2,4,10H2,(H,15,16);1-4H,(H,9,10).
What are the key properties of 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid?
4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid has a molecular weight of 466.27 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-hydroxyhex-1-ynyl)benzoic acid;4-iodobenzoic acid is sourced from PubChem (CID 155254954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).