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

C19H24O2 — CID 144669972

IUPAC(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
SMILESCC(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H24O2/c1-14(2)17(20)12-10-15-6-8-16(9-7-15)11-13-18(21)19(3,4)5/h6-14H,1-5H3/b12-10+,13-11+
InChIKeyKTEMZZYJUZDAGC-DCIPZJNNSA-N
MW284.40 g/mol
LogP4.55
Rot. Bonds5

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

(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one (PubChem CID 144669972) has the molecular formula C19H24O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
PubChem CID144669972
Molecular FormulaC19H24O2
Molecular Weight284.40 g/mol
Exact Mass284.18
IUPAC Name(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
SMILESCC(C)C(=O)/C=C/c1ccc(/C=C/C(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H24O2/c1-14(2)17(20)12-10-15-6-8-16(9-7-15)11-13-18(21)19(3,4)5/h6-14H,1-5H3/b12-10+,13-11+
InChIKeyKTEMZZYJUZDAGC-DCIPZJNNSA-N
XLogP4.55
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 54.55
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

(E)-4,4-dimethyl-1-[4-[(E)-3-oxopent-1-enyl]phenyl]pent-1-en-3-one
CID 170603413
(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
1-(3,4-dihydroxyphenyl)-4-methylpent-1-en-3-one
CID 123620299
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
(E)-1-(3-hydroxy-4-methylphenyl)-4-methylpent-1-en-3-one
CID 58388338
4-methyl-1-thiophen-3-ylpent-1-en-3-one
CID 54153375
1,3-benzodioxole-5-carbaldehyde;(E)-1-(1,3-benzodioxol-5-yl)-4,4-dimethylpent-1-en-3-one;3,3-dimethylbutan-2-one
CID 157257701
(E)-1-(3-methoxy-4-methylphenyl)-4,4-dimethylpent-1-en-3-one
CID 118135403
(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one
CID 794751
tert-butyl (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
CID 130331817

Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one?
The IUPAC name of (E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one (CID 144669972) is (E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one?
The canonical SMILES for (E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one is CC(C)C(=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)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one?
The InChIKey is KTEMZZYJUZDAGC-DCIPZJNNSA-N. The full InChI is InChI=1S/C19H24O2/c1-14(2)17(20)12-10-15-6-8-16(9-7-15)11-13-18(21)19(3,4)5/h6-14H,1-5H3/b12-10+,13-11+.
What are the key properties of (E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one?
(E)-4,4-dimethyl-1-[4-[(E)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one has a molecular weight of 284.40 g/mol, XLogP of 4.55, 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)-4-methyl-3-oxopent-1-enyl]phenyl]pent-1-en-3-one is sourced from PubChem (CID 144669972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).