2-phenoxypent-4-en-2-ol;sulfuric acid

C11H16O6S — CID 70623007

IUPAC2-phenoxypent-4-en-2-ol;sulfuric acid
SMILESC=CCC(C)(O)Oc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C11H14O2.H2O4S/c1-3-9-11(2,12)13-10-7-5-4-6-8-10;1-5(2,3)4/h3-8,12H,1,9H2,2H3;(H2,1,2,3,4)
InChIKeyMNNAVQDKXISDTD-UHFFFAOYSA-N
MW276.31 g/mol
LogP1.70
Rot. Bonds4

About 2-phenoxypent-4-en-2-ol;sulfuric acid

2-phenoxypent-4-en-2-ol;sulfuric acid (PubChem CID 70623007) has the molecular formula C11H16O6S and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-phenoxypent-4-en-2-ol;sulfuric acid.

Molecular Properties

Compound Name2-phenoxypent-4-en-2-ol;sulfuric acid
PubChem CID70623007
Molecular FormulaC11H16O6S
Molecular Weight276.31 g/mol
Exact Mass276.07
IUPAC Name2-phenoxypent-4-en-2-ol;sulfuric acid
SMILESC=CCC(C)(O)Oc1ccccc1.O=S(=O)(O)O
InChIInChI=1S/C11H14O2.H2O4S/c1-3-9-11(2,12)13-10-7-5-4-6-8-10;1-5(2,3)4/h3-8,12H,1,9H2,2H3;(H2,1,2,3,4)
InChIKeyMNNAVQDKXISDTD-UHFFFAOYSA-N
XLogP1.70
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

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3-phenoxyhex-1-en-3-ol
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Frequently Asked Questions

What is the IUPAC name of 2-phenoxypent-4-en-2-ol;sulfuric acid?
The IUPAC name of 2-phenoxypent-4-en-2-ol;sulfuric acid (CID 70623007) is 2-phenoxypent-4-en-2-ol;sulfuric acid.
What is the SMILES notation for 2-phenoxypent-4-en-2-ol;sulfuric acid?
The canonical SMILES for 2-phenoxypent-4-en-2-ol;sulfuric acid is C=CCC(C)(O)Oc1ccccc1.O=S(=O)(O)O.
What is the InChIKey of 2-phenoxypent-4-en-2-ol;sulfuric acid?
The InChIKey is MNNAVQDKXISDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.H2O4S/c1-3-9-11(2,12)13-10-7-5-4-6-8-10;1-5(2,3)4/h3-8,12H,1,9H2,2H3;(H2,1,2,3,4).
What are the key properties of 2-phenoxypent-4-en-2-ol;sulfuric acid?
2-phenoxypent-4-en-2-ol;sulfuric acid has a molecular weight of 276.31 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxypent-4-en-2-ol;sulfuric acid is sourced from PubChem (CID 70623007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).