4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one

C16H22O3 — CID 86063016

IUPAC4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(OC(C)C)c(OC(C)C)c1
InChIInChI=1S/C16H22O3/c1-11(2)18-15-9-8-14(7-6-13(5)17)10-16(15)19-12(3)4/h6-12H,1-5H3
InChIKeyILIDDILXYMYPJU-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.86
Rot. Bonds6

About 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one

4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one (PubChem CID 86063016) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one
PubChem CID86063016
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one
SMILESCC(=O)C=Cc1ccc(OC(C)C)c(OC(C)C)c1
InChIInChI=1S/C16H22O3/c1-11(2)18-15-9-8-14(7-6-13(5)17)10-16(15)19-12(3)4/h6-12H,1-5H3
InChIKeyILIDDILXYMYPJU-UHFFFAOYSA-N
XLogP3.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dimethylphenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19207772
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)prop-2-enehydrazide
CID 91684434
(4-chlorophenyl) (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 19180914
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 82185610
(E)-3-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 63320807
1-(2,4-dichlorophenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4774258
3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 4157604
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
N-(3-chloro-4-methoxyphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 4583429
(Z)-2-acetamido-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54848084
(E)-4-(3-chloro-4-methoxyphenyl)but-3-en-2-one
CID 65021560
4-(difluoromethoxy)-3-propan-2-yloxybenzaldehyde
CID 21187955

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one?
The IUPAC name of 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one (CID 86063016) is 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one.
What is the SMILES notation for 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one?
The canonical SMILES for 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one is CC(=O)C=Cc1ccc(OC(C)C)c(OC(C)C)c1.
What is the InChIKey of 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one?
The InChIKey is ILIDDILXYMYPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-11(2)18-15-9-8-14(7-6-13(5)17)10-16(15)19-12(3)4/h6-12H,1-5H3.
What are the key properties of 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one?
4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one has a molecular weight of 262.35 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-di(propan-2-yloxy)phenyl]but-3-en-2-one is sourced from PubChem (CID 86063016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).