4-(1-but-2-ynoxyethyl)benzene-1,2-diol

C12H14O3 — CID 45092978

IUPAC4-(1-but-2-ynoxyethyl)benzene-1,2-diol
SMILESCC#CCOC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H14O3/c1-3-4-7-15-9(2)10-5-6-11(13)12(14)8-10/h5-6,8-9,13-14H,7H2,1-2H3
InChIKeyIMXWPWBPOGZFLL-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.20
Rot. Bonds3

About 4-(1-but-2-ynoxyethyl)benzene-1,2-diol

4-(1-but-2-ynoxyethyl)benzene-1,2-diol (PubChem CID 45092978) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-(1-but-2-ynoxyethyl)benzene-1,2-diol.

Molecular Properties

Compound Name4-(1-but-2-ynoxyethyl)benzene-1,2-diol
PubChem CID45092978
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-(1-but-2-ynoxyethyl)benzene-1,2-diol
SMILESCC#CCOC(C)c1ccc(O)c(O)c1
InChIInChI=1S/C12H14O3/c1-3-4-7-15-9(2)10-5-6-11(13)12(14)8-10/h5-6,8-9,13-14H,7H2,1-2H3
InChIKeyIMXWPWBPOGZFLL-UHFFFAOYSA-N
XLogP2.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-[(propan-2-ylamino)methoxy]ethyl]benzene-1,2-diol
CID 69295808
6-[1-(3,4-dihydroxyphenyl)ethoxy]hexyl-triphenylphosphanium
CID 175395448
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
4-(2-amino-1-prop-2-ynoxyethyl)benzene-1,2-diol
CID 146368643
4-[(1R)-2-[ethyl(methyl)amino]-1-hydroxyethyl]benzene-1,2-diol
CID 131858133
4-(1-amino-2-methylpropyl)benzene-1,2-diol
CID 55283190
4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol
CID 86333779
N-but-2-ynyl-3,4-dihydroxybenzamide
CID 103957730
4-[(1S,2R)-1-amino-2-hydroxy-4-methylpentyl]benzene-1,2-diol;hydrochloride
CID 171162088
4-[(1R)-1-amino-2-methoxyethyl]benzene-1,2-diol
CID 130658137
4-(2-amino-1-methoxyethyl)benzene-1,2-diol
CID 54042907
4-hexan-2-ylbenzene-1,2-diol
CID 14595150

Frequently Asked Questions

What is the IUPAC name of 4-(1-but-2-ynoxyethyl)benzene-1,2-diol?
The IUPAC name of 4-(1-but-2-ynoxyethyl)benzene-1,2-diol (CID 45092978) is 4-(1-but-2-ynoxyethyl)benzene-1,2-diol.
What is the SMILES notation for 4-(1-but-2-ynoxyethyl)benzene-1,2-diol?
The canonical SMILES for 4-(1-but-2-ynoxyethyl)benzene-1,2-diol is CC#CCOC(C)c1ccc(O)c(O)c1.
What is the InChIKey of 4-(1-but-2-ynoxyethyl)benzene-1,2-diol?
The InChIKey is IMXWPWBPOGZFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-4-7-15-9(2)10-5-6-11(13)12(14)8-10/h5-6,8-9,13-14H,7H2,1-2H3.
What are the key properties of 4-(1-but-2-ynoxyethyl)benzene-1,2-diol?
4-(1-but-2-ynoxyethyl)benzene-1,2-diol has a molecular weight of 206.24 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-but-2-ynoxyethyl)benzene-1,2-diol is sourced from PubChem (CID 45092978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).