4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid

C18H18O3 — CID 89158469

IUPAC4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid
SMILESO=C(O)c1ccc(C#CC#CC2CCC(CO)CC2)cc1
InChIInChI=1S/C18H18O3/c19-13-16-7-5-14(6-8-16)3-1-2-4-15-9-11-17(12-10-15)18(20)21/h9-12,14,16,19H,5-8,13H2,(H,20,21)
InChIKeyIHVCFWXDQZYDTB-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.54
Rot. Bonds2

About 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid

4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid (PubChem CID 89158469) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid
PubChem CID89158469
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid
SMILESO=C(O)c1ccc(C#CC#CC2CCC(CO)CC2)cc1
InChIInChI=1S/C18H18O3/c19-13-16-7-5-14(6-8-16)3-1-2-4-15-9-11-17(12-10-15)18(20)21/h9-12,14,16,19H,5-8,13H2,(H,20,21)
InChIKeyIHVCFWXDQZYDTB-UHFFFAOYSA-N
XLogP2.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.54
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

N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzamide
CID 71465574
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 45157494
ethane-1,2-diol;[4-(hydroxymethyl)cyclohexyl]methanol;terephthalic acid
CID 175291008
4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]benzoic acid
CID 71005818
(2S)-2-[[4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 89159158
4-(3-hydroxyprop-1-ynyl)benzoic acid
CID 5201737
4-[4-[3-(hydroxymethyl)cyclopentyl]buta-1,3-diynyl]-1-methylpyridin-2-one
CID 130207885
4-(2-cyclopropylethynyl)-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 53384867
4-(4-trimethylsilylbuta-1,3-diynyl)benzoic acid
CID 141099093
4-[5-(dimethylamino)penta-1,3-diynyl]benzoic acid
CID 59417249
6-[4-(6-carboxynaphthalen-2-yl)buta-1,3-diynyl]naphthalene-2-carboxylic acid
CID 132539761
4-(2-carboxyethynyl)benzoic acid
CID 11106139

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid?
The IUPAC name of 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid (CID 89158469) is 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid.
What is the SMILES notation for 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid?
The canonical SMILES for 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid is O=C(O)c1ccc(C#CC#CC2CCC(CO)CC2)cc1.
What is the InChIKey of 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid?
The InChIKey is IHVCFWXDQZYDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c19-13-16-7-5-14(6-8-16)3-1-2-4-15-9-11-17(12-10-15)18(20)21/h9-12,14,16,19H,5-8,13H2,(H,20,21).
What are the key properties of 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid?
4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(hydroxymethyl)cyclohexyl]buta-1,3-diynyl]benzoic acid is sourced from PubChem (CID 89158469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).