(5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one

C30H36O4 — CID 28796230

IUPAC(5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C2=CC(=O)[C@@H](C(C)=O)[C@H](c3ccc(OCCCC)cc3)C2)cc1
InChIInChI=1S/C30H36O4/c1-4-6-18-33-26-14-10-23(11-15-26)8-9-24-20-28(30(22(3)31)29(32)21-24)25-12-16-27(17-13-25)34-19-7-5-2/h8-17,21,28,30H,4-7,18-20H2,1-3H3/b9-8+/t28-,30-/m0/s1
InChIKeyNJMKHCILAGUBSE-QEYSZGGYSA-N
MW460.61 g/mol
LogP6.95
Rot. Bonds12

About (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one

(5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one (PubChem CID 28796230) has the molecular formula C30H36O4 and a molecular weight of 460.61 g/mol. Its IUPAC name is (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one
PubChem CID28796230
Molecular FormulaC30H36O4
Molecular Weight460.61 g/mol
Exact Mass460.26
IUPAC Name(5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C2=CC(=O)[C@@H](C(C)=O)[C@H](c3ccc(OCCCC)cc3)C2)cc1
InChIInChI=1S/C30H36O4/c1-4-6-18-33-26-14-10-23(11-15-26)8-9-24-20-28(30(22(3)31)29(32)21-24)25-12-16-27(17-13-25)34-19-7-5-2/h8-17,21,28,30H,4-7,18-20H2,1-3H3/b9-8+/t28-,30-/m0/s1
InChIKeyNJMKHCILAGUBSE-QEYSZGGYSA-N
XLogP6.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (1R,6R)-4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-oxo-6-phenylcyclohex-3-ene-1-carboxylate
CID 7690094
1-[6-(4-butoxyphenyl)-4-[2-(4-butoxyphenyl)ethenyl]-2-difluoroboranyloxycyclohexa-1,3-dien-1-yl]ethanone
CID 3092058
ethyl (1S,6S)-2-hydroxy-4-oxo-6-(4-pentoxyphenyl)cyclohex-2-ene-1-carboxylate
CID 6999359
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
[(1R,2S)-2-(4-butoxyphenyl)cyclohexyl] acetate
CID 15234651
1-[(1R,2R,4R)-4-(4-butoxyphenyl)-2-methylcyclohexyl]ethanone
CID 7322868
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
2,7-bis[(E)-2-(4-pentoxyphenyl)ethenyl]anthracene-9,10-dione
CID 122368079
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
3-(4-butoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 2792142

Frequently Asked Questions

What is the IUPAC name of (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one?
The IUPAC name of (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one (CID 28796230) is (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one.
What is the SMILES notation for (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one?
The canonical SMILES for (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one is CCCCOc1ccc(/C=C/C2=CC(=O)[C@@H](C(C)=O)[C@H](c3ccc(OCCCC)cc3)C2)cc1.
What is the InChIKey of (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one?
The InChIKey is NJMKHCILAGUBSE-QEYSZGGYSA-N. The full InChI is InChI=1S/C30H36O4/c1-4-6-18-33-26-14-10-23(11-15-26)8-9-24-20-28(30(22(3)31)29(32)21-24)25-12-16-27(17-13-25)34-19-7-5-2/h8-17,21,28,30H,4-7,18-20H2,1-3H3/b9-8+/t28-,30-/m0/s1.
What are the key properties of (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one?
(5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one has a molecular weight of 460.61 g/mol, XLogP of 6.95, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-6-acetyl-5-(4-butoxyphenyl)-3-[(E)-2-(4-butoxyphenyl)ethenyl]cyclohex-2-en-1-one is sourced from PubChem (CID 28796230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).