(5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane

C15H21BrO — CID 143422302

IUPAC(5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane
SMILESC=c1c(Br)ccc(OC)/c1=C/C/C=C\C.CC
InChIInChI=1S/C13H15BrO.C2H6/c1-4-5-6-7-11-10(2)12(14)8-9-13(11)15-3;1-2/h4-5,7-9H,2,6H2,1,3H3;1-2H3/b5-4-,11-7+;
InChIKeyOQJRCVTWGQROPC-YAEMQSPGSA-N
MW297.24 g/mol
LogP3.64
Rot. Bonds3

About (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane

(5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane (PubChem CID 143422302) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane.

Molecular Properties

Compound Name(5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane
PubChem CID143422302
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name(5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane
SMILESC=c1c(Br)ccc(OC)/c1=C/C/C=C\C.CC
InChIInChI=1S/C13H15BrO.C2H6/c1-4-5-6-7-11-10(2)12(14)8-9-13(11)15-3;1-2/h4-5,7-9H,2,6H2,1,3H3;1-2H3/b5-4-,11-7+;
InChIKeyOQJRCVTWGQROPC-YAEMQSPGSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-4-methoxybenzene
CID 19913455
1-bromo-2-methyl-5-[(1E,3E,5Z)-3-(trifluoromethyl)hepta-1,3,5-trienoxy]cyclohexa-1,3-diene
CID 89326163
(2E,4E,6Z)-3-(1-bromoethyl)-5-fluoro-6-methoxynona-2,4,6-triene
CID 177961686
(1Z,7Z,9Z,11Z)-9,10-dibromo-3,16-dimethoxytricyclo[10.4.0.02,7]hexadeca-1,3,5,7,9,11,13,15-octaene
CID 11304739
1-Methoxy-2,5-dihydropropenylbenzene
CID 129805432
4-Bromo-7-cyclohepta-2,4,6-trien-1-ylidene-1-methoxycyclohepta-1,3,5-triene
CID 134982344
(5Z,6E)-5,6-bis(bromomethylidene)-1-methoxycyclohexa-1,3-diene
CID 134985999
1-Bromo-2-methoxycyclohexa-1,3-diene
CID 20028694
5-Bromo-2-(methoxymethyl)cyclohexa-1,3-diene
CID 22649648
5-Bromo-2,5-dimethoxycyclohexa-1,3-diene
CID 22706605
4-(1-bromoethyl)-2H-pyran
CID 22992280
1-Bromo-2-methoxy-3,5-dimethylbenzene-4-ide;yttrium
CID 58089075

Frequently Asked Questions

What is the IUPAC name of (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane?
The IUPAC name of (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane (CID 143422302) is (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane.
What is the SMILES notation for (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane?
The canonical SMILES for (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane is C=c1c(Br)ccc(OC)/c1=C/C/C=C\C.CC.
What is the InChIKey of (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane?
The InChIKey is OQJRCVTWGQROPC-YAEMQSPGSA-N. The full InChI is InChI=1S/C13H15BrO.C2H6/c1-4-5-6-7-11-10(2)12(14)8-9-13(11)15-3;1-2/h4-5,7-9H,2,6H2,1,3H3;1-2H3/b5-4-,11-7+;.
What are the key properties of (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane?
(5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane has a molecular weight of 297.24 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-bromo-4-methoxy-6-methylidene-5-[(Z)-pent-3-enylidene]cyclohexa-1,3-diene;ethane is sourced from PubChem (CID 143422302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).