(2-octa-1,3-dienoxyphenyl) acetate

C16H20O3 — CID 173258805

IUPAC(2-octa-1,3-dienoxyphenyl) acetate
SMILESCCCCC=CC=COc1ccccc1OC(C)=O
InChIInChI=1S/C16H20O3/c1-3-4-5-6-7-10-13-18-15-11-8-9-12-16(15)19-14(2)17/h6-13H,3-5H2,1-2H3
InChIKeyNIBWQSHCISFQHT-UHFFFAOYSA-N
MW260.33 g/mol
LogP4.25
Rot. Bonds7

About (2-octa-1,3-dienoxyphenyl) acetate

(2-octa-1,3-dienoxyphenyl) acetate (PubChem CID 173258805) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2-octa-1,3-dienoxyphenyl) acetate.

Molecular Properties

Compound Name(2-octa-1,3-dienoxyphenyl) acetate
PubChem CID173258805
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2-octa-1,3-dienoxyphenyl) acetate
SMILESCCCCC=CC=COc1ccccc1OC(C)=O
InChIInChI=1S/C16H20O3/c1-3-4-5-6-7-10-13-18-15-11-8-9-12-16(15)19-14(2)17/h6-13H,3-5H2,1-2H3
InChIKeyNIBWQSHCISFQHT-UHFFFAOYSA-N
XLogP4.25
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2-octa-1,3-dienoxyphenyl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate
CID 13047622
octa-1,3-dienyl acetate
CID 54107935
(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
(2-hex-1-ynoxyphenyl) acetate
CID 10609608
[(1E,3E)-heptadeca-1,3-dienyl] acetate
CID 135332225
[(1Z)-hexadeca-1,3-dienyl] acetate
CID 154504226
[2-[4-(2-acetyloxyphenyl)but-2-enyl]phenyl] acetate
CID 123328089
dodecylbenzene;(2-ethylphenyl) acetate
CID 19987880
[2-(2-butylphenyl)phenyl] acetate
CID 68813742
(E)-1-(2-methoxyphenyl)hept-2-en-1-one
CID 19567082
1-heptadec-1-enoxy-2-methylbenzene
CID 156783905
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493

Frequently Asked Questions

What is the IUPAC name of (2-octa-1,3-dienoxyphenyl) acetate?
The IUPAC name of (2-octa-1,3-dienoxyphenyl) acetate (CID 173258805) is (2-octa-1,3-dienoxyphenyl) acetate.
What is the SMILES notation for (2-octa-1,3-dienoxyphenyl) acetate?
The canonical SMILES for (2-octa-1,3-dienoxyphenyl) acetate is CCCCC=CC=COc1ccccc1OC(C)=O.
What is the InChIKey of (2-octa-1,3-dienoxyphenyl) acetate?
The InChIKey is NIBWQSHCISFQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-3-4-5-6-7-10-13-18-15-11-8-9-12-16(15)19-14(2)17/h6-13H,3-5H2,1-2H3.
What are the key properties of (2-octa-1,3-dienoxyphenyl) acetate?
(2-octa-1,3-dienoxyphenyl) acetate has a molecular weight of 260.33 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-octa-1,3-dienoxyphenyl) acetate is sourced from PubChem (CID 173258805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).