(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one

C18H22O2 — CID 170603413

IUPAC(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H22O2/c1-5-16(19)12-10-14-6-8-15(9-7-14)11-13-17(20)18(2,3)4/h6-13H,5H2,1-4H3/b12-10+,13-11+
InChIKeyCPHISTFHFYRBQE-DCIPZJNNSA-N
MW270.37 g/mol
LogP4.31
Rot. Bonds5

About (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one

(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one (PubChem CID 170603413) has the molecular formula C18H22O2 and a molecular weight of 270.37 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
PubChem CID170603413
Molecular FormulaC18H22O2
Molecular Weight270.37 g/mol
Exact Mass270.16
IUPAC Name(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C)cc1
InChIInChI=1S/C18H22O2/c1-5-16(19)12-10-14-6-8-15(9-7-14)11-13-17(20)18(2,3)4/h6-13H,5H2,1-4H3/b12-10+,13-11+
InChIKeyCPHISTFHFYRBQE-DCIPZJNNSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-oxopent-1-enyl]benzaldehyde
CID 127259618
(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 144669972
(E)-1-[3,5-bis[(E)-4,4-dimethyl-3-oxopent-1-enyl]phenyl]-4,4-dimethylpent-1-en-3-one
CID 11429723
(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one;hydrochloride
CID 6446395
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337
6,6-dimethyl-1-phenylhept-1-ene-3,5-dione
CID 54280187
sodium;butan-2-one;4-hydroxybenzaldehyde;(E)-1-(4-hydroxyphenyl)pent-1-en-3-one;methane;hydroxide
CID 158369756
(E)-1-(4-methoxyphenyl)-4,4-dimethylhex-1-en-3-one
CID 153307172
(E)-1-[4-(9H-fluoren-9-ylmethyl)phenyl]pent-1-en-3-one
CID 158013502
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one?
The IUPAC name of (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one (CID 170603413) is (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one?
The canonical SMILES for (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one is CCC(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C)cc1.
What is the InChIKey of (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one?
The InChIKey is CPHISTFHFYRBQE-DCIPZJNNSA-N. The full InChI is InChI=1S/C18H22O2/c1-5-16(19)12-10-14-6-8-15(9-7-14)11-13-17(20)18(2,3)4/h6-13H,5H2,1-4H3/b12-10+,13-11+.
What are the key properties of (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one?
(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one has a molecular weight of 270.37 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one is sourced from PubChem (CID 170603413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).