(E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one

C16H22O2 — CID 137402991

IUPAC(E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C(C)C)cc(O)cc1C(C)C
InChIInChI=1S/C16H22O2/c1-10(2)15-8-13(18)9-16(11(3)4)14(15)7-6-12(5)17/h6-11,18H,1-5H3/b7-6+
InChIKeyVGADCDLQCVNNOS-VOTSOKGWSA-N
MW246.35 g/mol
LogP4.24
Rot. Bonds4

About (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one

(E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one (PubChem CID 137402991) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one
PubChem CID137402991
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name(E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one
SMILESCC(=O)/C=C/c1c(C(C)C)cc(O)cc1C(C)C
InChIInChI=1S/C16H22O2/c1-10(2)15-8-13(18)9-16(11(3)4)14(15)7-6-12(5)17/h6-11,18H,1-5H3/b7-6+
InChIKeyVGADCDLQCVNNOS-VOTSOKGWSA-N
XLogP4.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one (CID 137402991) is (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one is CC(=O)/C=C/c1c(C(C)C)cc(O)cc1C(C)C.
What is the InChIKey of (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one?
The InChIKey is VGADCDLQCVNNOS-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H22O2/c1-10(2)15-8-13(18)9-16(11(3)4)14(15)7-6-12(5)17/h6-11,18H,1-5H3/b7-6+.
What are the key properties of (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one?
(E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one has a molecular weight of 246.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-hydroxy-2,6-di(propan-2-yl)phenyl]but-3-en-2-one is sourced from PubChem (CID 137402991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).