6-phenylmethoxyhex-1-en-2-yl benzoate

C20H22O3 — CID 73010412

IUPAC6-phenylmethoxyhex-1-en-2-yl benzoate
SMILESC=C(CCCCOCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H22O3/c1-17(23-20(21)19-13-6-3-7-14-19)10-8-9-15-22-16-18-11-4-2-5-12-18/h2-7,11-14H,1,8-10,15-16H2
InChIKeyNRUGTUXJNWOZBF-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.74
Rot. Bonds9

About 6-phenylmethoxyhex-1-en-2-yl benzoate

6-phenylmethoxyhex-1-en-2-yl benzoate (PubChem CID 73010412) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 6-phenylmethoxyhex-1-en-2-yl benzoate.

Molecular Properties

Compound Name6-phenylmethoxyhex-1-en-2-yl benzoate
PubChem CID73010412
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name6-phenylmethoxyhex-1-en-2-yl benzoate
SMILESC=C(CCCCOCc1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C20H22O3/c1-17(23-20(21)19-13-6-3-7-14-19)10-8-9-15-22-16-18-11-4-2-5-12-18/h2-7,11-14H,1,8-10,15-16H2
InChIKeyNRUGTUXJNWOZBF-UHFFFAOYSA-N
XLogP4.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxyhex-1-en-2-yl benzoate?
The IUPAC name of 6-phenylmethoxyhex-1-en-2-yl benzoate (CID 73010412) is 6-phenylmethoxyhex-1-en-2-yl benzoate.
What is the SMILES notation for 6-phenylmethoxyhex-1-en-2-yl benzoate?
The canonical SMILES for 6-phenylmethoxyhex-1-en-2-yl benzoate is C=C(CCCCOCc1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of 6-phenylmethoxyhex-1-en-2-yl benzoate?
The InChIKey is NRUGTUXJNWOZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-17(23-20(21)19-13-6-3-7-14-19)10-8-9-15-22-16-18-11-4-2-5-12-18/h2-7,11-14H,1,8-10,15-16H2.
What are the key properties of 6-phenylmethoxyhex-1-en-2-yl benzoate?
6-phenylmethoxyhex-1-en-2-yl benzoate has a molecular weight of 310.39 g/mol, XLogP of 4.74, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxyhex-1-en-2-yl benzoate is sourced from PubChem (CID 73010412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).