benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne

C12H12O3 — CID 22749294

IUPACbenzene-1,4-diol;3-prop-2-ynoxyprop-1-yne
SMILESC#CCOCC#C.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C6H6O/c7-5-1-2-6(8)4-3-5;1-3-5-7-6-4-2/h1-4,7-8H;1-2H,5-6H2
InChIKeyMVASJDKGGQWMSK-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.37
Rot. Bonds2

About benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne

benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne (PubChem CID 22749294) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne.

Molecular Properties

Compound Namebenzene-1,4-diol;3-prop-2-ynoxyprop-1-yne
PubChem CID22749294
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Namebenzene-1,4-diol;3-prop-2-ynoxyprop-1-yne
SMILESC#CCOCC#C.Oc1ccc(O)cc1
InChIInChI=1S/C6H6O2.C6H6O/c7-5-1-2-6(8)4-3-5;1-3-5-7-6-4-2/h1-4,7-8H;1-2H,5-6H2
InChIKeyMVASJDKGGQWMSK-UHFFFAOYSA-N
XLogP1.37
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne?
The IUPAC name of benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne (CID 22749294) is benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne.
What is the SMILES notation for benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne?
The canonical SMILES for benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne is C#CCOCC#C.Oc1ccc(O)cc1.
What is the InChIKey of benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne?
The InChIKey is MVASJDKGGQWMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C6H6O/c7-5-1-2-6(8)4-3-5;1-3-5-7-6-4-2/h1-4,7-8H;1-2H,5-6H2.
What are the key properties of benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne?
benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne has a molecular weight of 204.22 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-diol;3-prop-2-ynoxyprop-1-yne is sourced from PubChem (CID 22749294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).