ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate

C18H22O5 — CID 91097231

IUPACethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate
SMILESCCC=CC(=CCC)OC(=O)Oc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H22O5/c1-4-7-9-15(8-5-2)22-18(20)23-16-12-10-14(11-13-16)17(19)21-6-3/h7-13H,4-6H2,1-3H3
InChIKeyWEDRFUOVOYKLAC-UHFFFAOYSA-N
MW318.37 g/mol
LogP4.64
Rot. Bonds7

About ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate

ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate (PubChem CID 91097231) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate.

Molecular Properties

Compound Nameethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate
PubChem CID91097231
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate
SMILESCCC=CC(=CCC)OC(=O)Oc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C18H22O5/c1-4-7-9-15(8-5-2)22-18(20)23-16-12-10-14(11-13-16)17(19)21-6-3/h7-13H,4-6H2,1-3H3
InChIKeyWEDRFUOVOYKLAC-UHFFFAOYSA-N
XLogP4.64
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
ethyl 4-[[(E)-4-aminobut-2-enoyl]amino]benzoate
CID 112746820
ethyl 4-[(3Z,5E)-4,5-diethylocta-3,5-dien-3-yl]benzoate
CID 10969057
ethyl 4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxybenzoate
CID 143301485
ethyl 4-(4-acetyloxyphenyl)benzoate
CID 122206053
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethyl 4-aminobenzoate
CID 2337
(4-ethenylphenyl)methyl 4-ethoxycarbonyloxybenzoate
CID 122625881

Frequently Asked Questions

What is the IUPAC name of ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate?
The IUPAC name of ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate (CID 91097231) is ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate.
What is the SMILES notation for ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate?
The canonical SMILES for ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate is CCC=CC(=CCC)OC(=O)Oc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate?
The InChIKey is WEDRFUOVOYKLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O5/c1-4-7-9-15(8-5-2)22-18(20)23-16-12-10-14(11-13-16)17(19)21-6-3/h7-13H,4-6H2,1-3H3.
What are the key properties of ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate?
ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate has a molecular weight of 318.37 g/mol, XLogP of 4.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-octa-3,5-dien-4-yloxycarbonyloxybenzoate is sourced from PubChem (CID 91097231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).