(E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one

C20H26O — CID 122202804

IUPAC(E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C20H26O/c1-15(14-19(21)17-8-6-5-7-9-17)16-10-12-18(13-11-16)20(2,3)4/h5-10,14,18H,11-13H2,1-4H3/b15-14+
InChIKeyMHVLYVJRZVBGBY-CCEZHUSRSA-N
MW282.43 g/mol
LogP5.59
Rot. Bonds3

About (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one

(E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one (PubChem CID 122202804) has the molecular formula C20H26O and a molecular weight of 282.43 g/mol. Its IUPAC name is (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one
PubChem CID122202804
Molecular FormulaC20H26O
Molecular Weight282.43 g/mol
Exact Mass282.20
IUPAC Name(E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one
SMILESC/C(=C\C(=O)c1ccccc1)C1=CCC(C(C)(C)C)CC1
InChIInChI=1S/C20H26O/c1-15(14-19(21)17-8-6-5-7-9-17)16-10-12-18(13-11-16)20(2,3)4/h5-10,14,18H,11-13H2,1-4H3/b15-14+
InChIKeyMHVLYVJRZVBGBY-CCEZHUSRSA-N
XLogP5.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.43
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-tert-butylcyclohexen-1-yl)-3-phenylprop-2-en-1-one
CID 46910418
1-[4-(4-tert-butylcyclohexen-1-yl)phenyl]ethanone
CID 10422561
2-[(E)-3-(4-tert-butylcyclohexen-1-yl)but-2-enoxy]oxane
CID 102509937
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(E)-3-bromo-1-phenylbut-2-en-1-one
CID 13299915
2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
CID 20838599
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086
methyl (E)-3-(4-tert-butylcyclohexen-1-yl)prop-2-enoate
CID 13449435
(E)-3-cyclopropyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one
CID 177493417
2-(4-tert-butylcyclohexen-1-yl)ethynylbenzene
CID 13253351
4-phenylpent-3-en-2-one
CID 594380
methyl 2-anilino-2-(4-tert-butylcyclohexen-1-yl)acetate
CID 11001110

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one?
The IUPAC name of (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one (CID 122202804) is (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one.
What is the SMILES notation for (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one?
The canonical SMILES for (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one is C/C(=C\C(=O)c1ccccc1)C1=CCC(C(C)(C)C)CC1.
What is the InChIKey of (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one?
The InChIKey is MHVLYVJRZVBGBY-CCEZHUSRSA-N. The full InChI is InChI=1S/C20H26O/c1-15(14-19(21)17-8-6-5-7-9-17)16-10-12-18(13-11-16)20(2,3)4/h5-10,14,18H,11-13H2,1-4H3/b15-14+.
What are the key properties of (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one?
(E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one has a molecular weight of 282.43 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylcyclohexen-1-yl)-1-phenylbut-2-en-1-one is sourced from PubChem (CID 122202804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).