methyl 2-acetyloxy-4-butoxybenzoate

C14H18O5 — CID 46841949

IUPACmethyl 2-acetyloxy-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC)c(OC(C)=O)c1
InChIInChI=1S/C14H18O5/c1-4-5-8-18-11-6-7-12(14(16)17-3)13(9-11)19-10(2)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyTWGNPPVNIWWJES-UHFFFAOYSA-N
MW266.29 g/mol
LogP2.58
Rot. Bonds6

About methyl 2-acetyloxy-4-butoxybenzoate

methyl 2-acetyloxy-4-butoxybenzoate (PubChem CID 46841949) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is methyl 2-acetyloxy-4-butoxybenzoate.

Molecular Properties

Compound Namemethyl 2-acetyloxy-4-butoxybenzoate
PubChem CID46841949
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namemethyl 2-acetyloxy-4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC)c(OC(C)=O)c1
InChIInChI=1S/C14H18O5/c1-4-5-8-18-11-6-7-12(14(16)17-3)13(9-11)19-10(2)15/h6-7,9H,4-5,8H2,1-3H3
InChIKeyTWGNPPVNIWWJES-UHFFFAOYSA-N
XLogP2.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
methyl 2-but-2-enoxy-4-octoxybenzoate
CID 57075963
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 2-fluoro-4-octoxybenzoate
CID 59683755
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
methyl 5-decoxy-2-hydroxybenzoate
CID 54520476
ethyl 4-decoxy-2-hexoxybenzoate
CID 141156518
methyl 2-propoxy-4-(trifluoromethoxy)benzoate
CID 162583007
(4-acetyloxy-2,5-dibutoxyphenyl) acetate
CID 101485815
4-decoxy-2-hexoxybenzoic acid
CID 141156533
methyl 2-amino-4-(2-methoxyethoxy)benzoate
CID 166066284
methyl 4-[4-[4-methoxycarbonyl-3-(methylamino)phenoxy]butoxy]-2-(methylamino)benzoate
CID 162752160

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyloxy-4-butoxybenzoate?
The IUPAC name of methyl 2-acetyloxy-4-butoxybenzoate (CID 46841949) is methyl 2-acetyloxy-4-butoxybenzoate.
What is the SMILES notation for methyl 2-acetyloxy-4-butoxybenzoate?
The canonical SMILES for methyl 2-acetyloxy-4-butoxybenzoate is CCCCOc1ccc(C(=O)OC)c(OC(C)=O)c1.
What is the InChIKey of methyl 2-acetyloxy-4-butoxybenzoate?
The InChIKey is TWGNPPVNIWWJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-5-8-18-11-6-7-12(14(16)17-3)13(9-11)19-10(2)15/h6-7,9H,4-5,8H2,1-3H3.
What are the key properties of methyl 2-acetyloxy-4-butoxybenzoate?
methyl 2-acetyloxy-4-butoxybenzoate has a molecular weight of 266.29 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyloxy-4-butoxybenzoate is sourced from PubChem (CID 46841949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).