benzyl 2-acetyl-7-phenoxyheptanoate

C22H26O4 — CID 18370148

IUPACbenzyl 2-acetyl-7-phenoxyheptanoate
SMILESCC(=O)C(CCCCCOc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26O4/c1-18(23)21(22(24)26-17-19-11-5-2-6-12-19)15-9-4-10-16-25-20-13-7-3-8-14-20/h2-3,5-8,11-14,21H,4,9-10,15-17H2,1H3
InChIKeyDXOQQFHMGQGHCF-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.57
Rot. Bonds11

About benzyl 2-acetyl-7-phenoxyheptanoate

benzyl 2-acetyl-7-phenoxyheptanoate (PubChem CID 18370148) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is benzyl 2-acetyl-7-phenoxyheptanoate.

Molecular Properties

Compound Namebenzyl 2-acetyl-7-phenoxyheptanoate
PubChem CID18370148
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namebenzyl 2-acetyl-7-phenoxyheptanoate
SMILESCC(=O)C(CCCCCOc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H26O4/c1-18(23)21(22(24)26-17-19-11-5-2-6-12-19)15-9-4-10-16-25-20-13-7-3-8-14-20/h2-3,5-8,11-14,21H,4,9-10,15-17H2,1H3
InChIKeyDXOQQFHMGQGHCF-UHFFFAOYSA-N
XLogP4.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(3-phenoxypropyl)pentane-2,4-dione
CID 30842809
benzyl 2-amino-7-(4-phenoxyphenoxy)heptanoate
CID 67648330
benzyl 2-amino-4-phenoxybutanoate
CID 174617727
2-ethoxycarbonyl-5-phenoxypentanoic acid
CID 54066512
dibenzyl 2-(2-methoxyethyl)propanedioate
CID 54144551
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
benzyl 2-hydroxydecanoate
CID 139390218
pentyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370478
3-O-benzyl 1-O-methyl 2-(4-undecoxyphenyl)propanedioate
CID 23044609
benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate
CID 18370641
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
2-phenylethyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370832

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-7-phenoxyheptanoate?
The IUPAC name of benzyl 2-acetyl-7-phenoxyheptanoate (CID 18370148) is benzyl 2-acetyl-7-phenoxyheptanoate.
What is the SMILES notation for benzyl 2-acetyl-7-phenoxyheptanoate?
The canonical SMILES for benzyl 2-acetyl-7-phenoxyheptanoate is CC(=O)C(CCCCCOc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetyl-7-phenoxyheptanoate?
The InChIKey is DXOQQFHMGQGHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-18(23)21(22(24)26-17-19-11-5-2-6-12-19)15-9-4-10-16-25-20-13-7-3-8-14-20/h2-3,5-8,11-14,21H,4,9-10,15-17H2,1H3.
What are the key properties of benzyl 2-acetyl-7-phenoxyheptanoate?
benzyl 2-acetyl-7-phenoxyheptanoate has a molecular weight of 354.45 g/mol, XLogP of 4.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyl-7-phenoxyheptanoate is sourced from PubChem (CID 18370148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).