4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one

C18H22O3 — CID 70096150

IUPAC4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one
SMILESCOC1(OC)C=CC(=O)CC1/C(C)=C\Cc1ccccc1
InChIInChI=1S/C18H22O3/c1-14(9-10-15-7-5-4-6-8-15)17-13-16(19)11-12-18(17,20-2)21-3/h4-9,11-12,17H,10,13H2,1-3H3/b14-9-
InChIKeyAJHKWZIWDWZCQP-ZROIWOOFSA-N
MW286.37 g/mol
LogP3.31
Rot. Bonds5

About 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one

4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one (PubChem CID 70096150) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one
PubChem CID70096150
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Name4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one
SMILESCOC1(OC)C=CC(=O)CC1/C(C)=C\Cc1ccccc1
InChIInChI=1S/C18H22O3/c1-14(9-10-15-7-5-4-6-8-15)17-13-16(19)11-12-18(17,20-2)21-3/h4-9,11-12,17H,10,13H2,1-3H3/b14-9-
InChIKeyAJHKWZIWDWZCQP-ZROIWOOFSA-N
XLogP3.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (E,2E)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate
CID 156017200
Methyl 2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate
CID 78412077
9-oxostrobulirin A
CID 139584929
methyl (E)-2-(methoxymethylidene)-3-methyl-4-oxo-6-phenylhex-5-enoate
CID 169491577
(E)-(S)-2-Methoxymethylene-3-methyl-4-oxo-6-phenyl-hex-5-enoic acid, methyl ester
CID 6476005
4,4-Dimethoxy-3-phenylcyclohexa-2,5-dien-1-one
CID 10398956
2-Benzyl-4,4-dimethoxycyclohexa-2,5-dien-1-one
CID 14004246
Ethyl 2-phenylcyclohexa-1,3-dienecarboxylate
CID 11299135
methyl (2E)-2-benzylidene-4-methylpentanoate
CID 12153766
2,2-Dimethoxyphenyl acetophenone
CID 22253865
1-(4,4-Dimethoxycyclohexa-1,5-dien-1-yl)-2-phenylethane-1,2-dione
CID 22309113
4,4-Di-methoxybenzophenone
CID 53411115

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one (CID 70096150) is 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one is COC1(OC)C=CC(=O)CC1/C(C)=C\Cc1ccccc1.
What is the InChIKey of 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is AJHKWZIWDWZCQP-ZROIWOOFSA-N. The full InChI is InChI=1S/C18H22O3/c1-14(9-10-15-7-5-4-6-8-15)17-13-16(19)11-12-18(17,20-2)21-3/h4-9,11-12,17H,10,13H2,1-3H3/b14-9-.
What are the key properties of 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one?
4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 286.37 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethoxy-5-[(Z)-4-phenylbut-2-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 70096150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).