methyl 5-acetyl-2-pentoxybenzoate

C15H20O4 — CID 121004853

IUPACmethyl 5-acetyl-2-pentoxybenzoate
SMILESCCCCCOc1ccc(C(C)=O)cc1C(=O)OC
InChIInChI=1S/C15H20O4/c1-4-5-6-9-19-14-8-7-12(11(2)16)10-13(14)15(17)18-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyRPFVXFQYYNRGCN-UHFFFAOYSA-N
MW264.32 g/mol
LogP3.24
Rot. Bonds7

About methyl 5-acetyl-2-pentoxybenzoate

methyl 5-acetyl-2-pentoxybenzoate (PubChem CID 121004853) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is methyl 5-acetyl-2-pentoxybenzoate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-pentoxybenzoate
PubChem CID121004853
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Namemethyl 5-acetyl-2-pentoxybenzoate
SMILESCCCCCOc1ccc(C(C)=O)cc1C(=O)OC
InChIInChI=1S/C15H20O4/c1-4-5-6-9-19-14-8-7-12(11(2)16)10-13(14)15(17)18-3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyRPFVXFQYYNRGCN-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-diheptoxyphenyl)ethanone
CID 23127596
1-[3,4-di(nonoxy)phenyl]ethanone
CID 23127426
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
1-(3-chloro-4-octoxyphenyl)ethanone
CID 55223026
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446
1-(4-pentoxy-3-prop-2-enylphenyl)ethanone
CID 54849741
1-(4-butoxy-3-ethylphenyl)ethanone
CID 90741782
methyl 2-butoxy-5-[(2-methoxy-2-methylheptanoyl)amino]benzoate
CID 133229844
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-pentoxybenzoate?
The IUPAC name of methyl 5-acetyl-2-pentoxybenzoate (CID 121004853) is methyl 5-acetyl-2-pentoxybenzoate.
What is the SMILES notation for methyl 5-acetyl-2-pentoxybenzoate?
The canonical SMILES for methyl 5-acetyl-2-pentoxybenzoate is CCCCCOc1ccc(C(C)=O)cc1C(=O)OC.
What is the InChIKey of methyl 5-acetyl-2-pentoxybenzoate?
The InChIKey is RPFVXFQYYNRGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-5-6-9-19-14-8-7-12(11(2)16)10-13(14)15(17)18-3/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of methyl 5-acetyl-2-pentoxybenzoate?
methyl 5-acetyl-2-pentoxybenzoate has a molecular weight of 264.32 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-pentoxybenzoate is sourced from PubChem (CID 121004853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).