octa-2,4-dienyl 2-phenylacetate

C16H20O2 — CID 175317654

IUPACocta-2,4-dienyl 2-phenylacetate
SMILESCCCC=CC=CCOC(=O)Cc1ccccc1
InChIInChI=1S/C16H20O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h4-12H,2-3,13-14H2,1H3
InChIKeyTVSCINCNPDMWBE-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.68
Rot. Bonds7

About octa-2,4-dienyl 2-phenylacetate

octa-2,4-dienyl 2-phenylacetate (PubChem CID 175317654) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is octa-2,4-dienyl 2-phenylacetate.

Molecular Properties

Compound Nameocta-2,4-dienyl 2-phenylacetate
PubChem CID175317654
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Nameocta-2,4-dienyl 2-phenylacetate
SMILESCCCC=CC=CCOC(=O)Cc1ccccc1
InChIInChI=1S/C16H20O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h4-12H,2-3,13-14H2,1H3
InChIKeyTVSCINCNPDMWBE-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylacetyl)oxybut-2-enyl 2-phenylacetate
CID 139775168
[(E)-3-chloroprop-2-enyl] 2-phenylacetate
CID 5353051
ethyl 2-phenylacetate
CID 7590
[(Z)-hex-3-enyl] 2-phenylacetate
CID 5367698
ethyl 2-phenylacetate;hydrate
CID 141257001
[(2E,4E)-hexa-2,4-dienyl] 3-phenylpropanoate
CID 87203064
[(Z)-4-phenylmethoxybut-2-enyl] 2-(4-methoxyphenyl)acetate
CID 101184767
benzyl hex-2-enoate
CID 3828590
bis[(Z)-hex-2-enyl] 2,3-dihydroxy-2,3-diphenylbutanedioate
CID 10600292
acetyloxymethyl 2-phenylacetate
CID 121486345
3-methylbutyl 2-phenylacetate
CID 7600
deca-2,4,6-trienoic acid;toluene
CID 86643557

Frequently Asked Questions

What is the IUPAC name of octa-2,4-dienyl 2-phenylacetate?
The IUPAC name of octa-2,4-dienyl 2-phenylacetate (CID 175317654) is octa-2,4-dienyl 2-phenylacetate.
What is the SMILES notation for octa-2,4-dienyl 2-phenylacetate?
The canonical SMILES for octa-2,4-dienyl 2-phenylacetate is CCCC=CC=CCOC(=O)Cc1ccccc1.
What is the InChIKey of octa-2,4-dienyl 2-phenylacetate?
The InChIKey is TVSCINCNPDMWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-2-3-4-5-6-10-13-18-16(17)14-15-11-8-7-9-12-15/h4-12H,2-3,13-14H2,1H3.
What are the key properties of octa-2,4-dienyl 2-phenylacetate?
octa-2,4-dienyl 2-phenylacetate has a molecular weight of 244.33 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,4-dienyl 2-phenylacetate is sourced from PubChem (CID 175317654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).