3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol

C14H20O2 — CID 70658312

IUPAC3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol
SMILESC=C(O)C(C)Oc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H20O2/c1-10(2)9-13-5-7-14(8-6-13)16-12(4)11(3)15/h5-8,10,12,15H,3,9H2,1-2,4H3
InChIKeyXVXNRHJKSMZGAB-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.72
Rot. Bonds5

About 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol

3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol (PubChem CID 70658312) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol
PubChem CID70658312
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol
SMILESC=C(O)C(C)Oc1ccc(CC(C)C)cc1
InChIInChI=1S/C14H20O2/c1-10(2)9-13-5-7-14(8-6-13)16-12(4)11(3)15/h5-8,10,12,15H,3,9H2,1-2,4H3
InChIKeyXVXNRHJKSMZGAB-UHFFFAOYSA-N
XLogP3.72
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol?
The IUPAC name of 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol (CID 70658312) is 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol.
What is the SMILES notation for 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol?
The canonical SMILES for 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol is C=C(O)C(C)Oc1ccc(CC(C)C)cc1.
What is the InChIKey of 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol?
The InChIKey is XVXNRHJKSMZGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10(2)9-13-5-7-14(8-6-13)16-12(4)11(3)15/h5-8,10,12,15H,3,9H2,1-2,4H3.
What are the key properties of 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol?
3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol has a molecular weight of 220.31 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)phenoxy]but-1-en-2-ol is sourced from PubChem (CID 70658312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).