[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate

C15H20O3 — CID 13047622

IUPAC[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate
SMILESC/C=C(\CCCC)Oc1ccccc1OC(C)=O
InChIInChI=1S/C15H20O3/c1-4-6-9-13(5-2)18-15-11-8-7-10-14(15)17-12(3)16/h5,7-8,10-11H,4,6,9H2,1-3H3/b13-5+
InChIKeyDMKUYORUOBAYRI-WLRTZDKTSA-N
MW248.32 g/mol
LogP4.08
Rot. Bonds6

About [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate

[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate (PubChem CID 13047622) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate.

Molecular Properties

Compound Name[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate
PubChem CID13047622
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate
SMILESC/C=C(\CCCC)Oc1ccccc1OC(C)=O
InChIInChI=1S/C15H20O3/c1-4-6-9-13(5-2)18-15-11-8-7-10-14(15)17-12(3)16/h5,7-8,10-11H,4,6,9H2,1-3H3/b13-5+
InChIKeyDMKUYORUOBAYRI-WLRTZDKTSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxyphenyl) 2-propylhexanoate
CID 90025375
icos-2-en-3-yloxybenzene
CID 151595117
(2-pentanoyloxyphenyl) hexanoate
CID 90024108
(2-octa-1,3-dienoxyphenyl) acetate
CID 173258805
(2-hex-1-ynoxyphenyl) acetate
CID 10609608
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[2-(2-butylphenyl)phenyl] acetate
CID 68813742
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
[2-(2,2-dimethylpropyl)phenyl] acetate
CID 167209036
(2-acetyloxyphenyl) 5-methylhexanoate
CID 90024493
(3-hydroxy-2-pentylphenyl) acetate
CID 69325371
methyl 2-[(E)-1-oxo-1-phenylhept-2-en-3-yl]oxybenzoate
CID 11056872

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate?
The IUPAC name of [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate (CID 13047622) is [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate.
What is the SMILES notation for [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate?
The canonical SMILES for [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate is C/C=C(\CCCC)Oc1ccccc1OC(C)=O.
What is the InChIKey of [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate?
The InChIKey is DMKUYORUOBAYRI-WLRTZDKTSA-N. The full InChI is InChI=1S/C15H20O3/c1-4-6-9-13(5-2)18-15-11-8-7-10-14(15)17-12(3)16/h5,7-8,10-11H,4,6,9H2,1-3H3/b13-5+.
What are the key properties of [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate?
[2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate has a molecular weight of 248.32 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-hept-2-en-3-yl]oxyphenyl] acetate is sourced from PubChem (CID 13047622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).