methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate

C20H26O3 — CID 51349869

IUPACmethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+
InChIKeyKSSYIBXTLHIBBX-OZZAOFPBSA-N
MW314.43 g/mol
LogP4.94
Rot. Bonds8

About methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate

methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate (PubChem CID 51349869) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate
PubChem CID51349869
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Namemethyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+
InChIKeyKSSYIBXTLHIBBX-OZZAOFPBSA-N
XLogP4.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Coumarin
CID 323
Octinoxate
CID 5355130
6-Methylcoumarin
CID 7092
O-Methoxycinnamaldehyde, (E)-
CID 641298
Cyclofenil
CID 2898
Yangonin
CID 5281575
4-Methoxycinnamic Acid
CID 699414
4-Methylphenyl acetate
CID 8797
1'-Acetoxychavicol Acetate
CID 119104
Auraptene
CID 1550607
Amiloxate
CID 1549789
4-Methoxybenzyl acetate
CID 7695

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate (CID 51349869) is methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OC/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate?
The InChIKey is KSSYIBXTLHIBBX-OZZAOFPBSA-N. The full InChI is InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-19-11-8-18(9-12-19)10-13-20(21)22-4/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+.
What are the key properties of methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate?
methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate has a molecular weight of 314.43 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 51349869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).