methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate

C21H26O2 — CID 44627600

IUPACmethyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C21H26O2/c1-16-6-5-15-21(2,3)19(16)13-11-17-7-9-18(10-8-17)12-14-20(22)23-4/h7-14H,5-6,15H2,1-4H3/b13-11+,14-12+
InChIKeyIYQOKIPPLIKFQS-PHEQNACWSA-N
MW310.44 g/mol
LogP5.41
Rot. Bonds4

About methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate (PubChem CID 44627600) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate
PubChem CID44627600
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Namemethyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(/C=C/C2=C(C)CCCC2(C)C)cc1
InChIInChI=1S/C21H26O2/c1-16-6-5-15-21(2,3)19(16)13-11-17-7-9-18(10-8-17)12-14-20(22)23-4/h7-14H,5-6,15H2,1-4H3/b13-11+,14-12+
InChIKeyIYQOKIPPLIKFQS-PHEQNACWSA-N
XLogP5.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.41
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate (CID 44627600) is methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(/C=C/C2=C(C)CCCC2(C)C)cc1.
What is the InChIKey of methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate?
The InChIKey is IYQOKIPPLIKFQS-PHEQNACWSA-N. The full InChI is InChI=1S/C21H26O2/c1-16-6-5-15-21(2,3)19(16)13-11-17-7-9-18(10-8-17)12-14-20(22)23-4/h7-14H,5-6,15H2,1-4H3/b13-11+,14-12+.
What are the key properties of methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate has a molecular weight of 310.44 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 44627600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).