acetyl 3-propoxybenzoate

C12H14O4 — CID 54339605

IUPACacetyl 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OC(C)=O)c1
InChIInChI=1S/C12H14O4/c1-3-7-15-11-6-4-5-10(8-11)12(14)16-9(2)13/h4-6,8H,3,7H2,1-2H3
InChIKeyTXZMAMVQHIHKKA-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.18
Rot. Bonds4

About acetyl 3-propoxybenzoate

acetyl 3-propoxybenzoate (PubChem CID 54339605) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is acetyl 3-propoxybenzoate.

Molecular Properties

Compound Nameacetyl 3-propoxybenzoate
PubChem CID54339605
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Nameacetyl 3-propoxybenzoate
SMILESCCCOc1cccc(C(=O)OC(C)=O)c1
InChIInChI=1S/C12H14O4/c1-3-7-15-11-6-4-5-10(8-11)12(14)16-9(2)13/h4-6,8H,3,7H2,1-2H3
InChIKeyTXZMAMVQHIHKKA-UHFFFAOYSA-N
XLogP2.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 3-propoxybenzoate
CID 60979538
3-propoxybenzamide
CID 22311435
acetyl 3-(2-ethoxy-2-oxoethoxy)benzoate
CID 169229765
N,N-dimethyl-3-propoxybenzamide
CID 28639811
2-(diethylamino)ethyl 3-propoxybenzoate
CID 175666282
3-propoxy-N-[2-[(3-propoxybenzoyl)amino]ethyl]benzamide
CID 4960567
(4-methylcyclohexyl)-(3-propoxyphenyl)methanone
CID 114975149
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
N'-benzoyl-3-propoxybenzohydrazide
CID 4960188
methyl 3-octoxybenzoate
CID 72706029
2-methyl-1-(3-propoxyphenyl)butan-1-one
CID 115788060
N-(3-oxobutan-2-yl)-3-propoxybenzamide
CID 64996689

Frequently Asked Questions

What is the IUPAC name of acetyl 3-propoxybenzoate?
The IUPAC name of acetyl 3-propoxybenzoate (CID 54339605) is acetyl 3-propoxybenzoate.
What is the SMILES notation for acetyl 3-propoxybenzoate?
The canonical SMILES for acetyl 3-propoxybenzoate is CCCOc1cccc(C(=O)OC(C)=O)c1.
What is the InChIKey of acetyl 3-propoxybenzoate?
The InChIKey is TXZMAMVQHIHKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-3-7-15-11-6-4-5-10(8-11)12(14)16-9(2)13/h4-6,8H,3,7H2,1-2H3.
What are the key properties of acetyl 3-propoxybenzoate?
acetyl 3-propoxybenzoate has a molecular weight of 222.24 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 3-propoxybenzoate is sourced from PubChem (CID 54339605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).