[(E)-1,7-diphenylhept-6-en-3-yl] acetate

C21H24O2 — CID 10380587

IUPAC[(E)-1,7-diphenylhept-6-en-3-yl] acetate
SMILESCC(=O)OC(CC/C=C/c1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H24O2/c1-18(22)23-21(17-16-20-12-6-3-7-13-20)15-9-8-14-19-10-4-2-5-11-19/h2-8,10-14,21H,9,15-17H2,1H3/b14-8+
InChIKeyURJZIVZWAWBZCT-RIYZIHGNSA-N
MW308.42 g/mol
LogP5.04
Rot. Bonds8

About [(E)-1,7-diphenylhept-6-en-3-yl] acetate

[(E)-1,7-diphenylhept-6-en-3-yl] acetate (PubChem CID 10380587) has the molecular formula C21H24O2 and a molecular weight of 308.42 g/mol. Its IUPAC name is [(E)-1,7-diphenylhept-6-en-3-yl] acetate.

Molecular Properties

Compound Name[(E)-1,7-diphenylhept-6-en-3-yl] acetate
PubChem CID10380587
Molecular FormulaC21H24O2
Molecular Weight308.42 g/mol
Exact Mass308.18
IUPAC Name[(E)-1,7-diphenylhept-6-en-3-yl] acetate
SMILESCC(=O)OC(CC/C=C/c1ccccc1)CCc1ccccc1
InChIInChI=1S/C21H24O2/c1-18(22)23-21(17-16-20-12-6-3-7-13-20)15-9-8-14-19-10-4-2-5-11-19/h2-8,10-14,21H,9,15-17H2,1H3/b14-8+
InChIKeyURJZIVZWAWBZCT-RIYZIHGNSA-N
XLogP5.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.42
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Phenylethyl propionate
CID 31225
2-Phenylethyl Acetate
CID 7654
Phenethyl phenylacetate
CID 7601
Phenethyl butyrate
CID 7658
Phenylethyl 2-methylbutyrate
CID 520148
3-Phenylpropyl cinnamate
CID 5320530
1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Phenethyl Cinnamate
CID 5369459
Dihydrokavain
CID 10220256
Phenethyl isobutyrate
CID 7655
3-Phenylpropyl isobutyrate
CID 7662
Phenylethyl isovalerate
CID 8792

Frequently Asked Questions

What is the IUPAC name of [(E)-1,7-diphenylhept-6-en-3-yl] acetate?
The IUPAC name of [(E)-1,7-diphenylhept-6-en-3-yl] acetate (CID 10380587) is [(E)-1,7-diphenylhept-6-en-3-yl] acetate.
What is the SMILES notation for [(E)-1,7-diphenylhept-6-en-3-yl] acetate?
The canonical SMILES for [(E)-1,7-diphenylhept-6-en-3-yl] acetate is CC(=O)OC(CC/C=C/c1ccccc1)CCc1ccccc1.
What is the InChIKey of [(E)-1,7-diphenylhept-6-en-3-yl] acetate?
The InChIKey is URJZIVZWAWBZCT-RIYZIHGNSA-N. The full InChI is InChI=1S/C21H24O2/c1-18(22)23-21(17-16-20-12-6-3-7-13-20)15-9-8-14-19-10-4-2-5-11-19/h2-8,10-14,21H,9,15-17H2,1H3/b14-8+.
What are the key properties of [(E)-1,7-diphenylhept-6-en-3-yl] acetate?
[(E)-1,7-diphenylhept-6-en-3-yl] acetate has a molecular weight of 308.42 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,7-diphenylhept-6-en-3-yl] acetate is sourced from PubChem (CID 10380587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).