[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C20H26O3 — CID 5373772

IUPAC[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-20(21)13-10-18-8-11-19(22-4)12-9-18/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+
InChIKeyYIFWVHUHLSWZDV-OZZAOFPBSA-N
MW314.43 g/mol
LogP4.94
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 5373772) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID5373772
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OC/C=C(\C)CCC=C(C)C)cc1
InChIInChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-20(21)13-10-18-8-11-19(22-4)12-9-18/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+
InChIKeyYIFWVHUHLSWZDV-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

[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dimethoxyphenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 118730771
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
ethane;methyl acetate;methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 142213169
(4-methoxyphenyl)methyl (2E)-3,7-dimethylocta-2,6-dienoate
CID 170275325
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
(E)-3-[3-methoxy-4-(3,7,11-trimethyldodeca-2,6,10-trienoxy)phenyl]prop-2-enoic acid
CID 161410102
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
(2E)-3,7-dimethylocta-2,6-dien-1-ol;4-methoxybenzoic acid
CID 174832774
1-O-methyl 20-O-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (2E,4Z,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
CID 100984914

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 5373772) is [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OC/C=C(\C)CCC=C(C)C)cc1.
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is YIFWVHUHLSWZDV-OZZAOFPBSA-N. The full InChI is InChI=1S/C20H26O3/c1-16(2)6-5-7-17(3)14-15-23-20(21)13-10-18-8-11-19(22-4)12-9-18/h6,8-14H,5,7,15H2,1-4H3/b13-10+,17-14+.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)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 [(2E)-3,7-dimethylocta-2,6-dienyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 5373772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).