dodecyl 2-propanoyloxybenzoate

C22H34O4 — CID 173224376

IUPACdodecyl 2-propanoyloxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1OC(=O)CC
InChIInChI=1S/C22H34O4/c1-3-5-6-7-8-9-10-11-12-15-18-25-22(24)19-16-13-14-17-20(19)26-21(23)4-2/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeyYSYXRHDTCINCOU-UHFFFAOYSA-N
MW362.51 g/mol
LogP6.08
Rot. Bonds14

About dodecyl 2-propanoyloxybenzoate

dodecyl 2-propanoyloxybenzoate (PubChem CID 173224376) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is dodecyl 2-propanoyloxybenzoate.

Molecular Properties

Compound Namedodecyl 2-propanoyloxybenzoate
PubChem CID173224376
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namedodecyl 2-propanoyloxybenzoate
SMILESCCCCCCCCCCCCOC(=O)c1ccccc1OC(=O)CC
InChIInChI=1S/C22H34O4/c1-3-5-6-7-8-9-10-11-12-15-18-25-22(24)19-16-13-14-17-20(19)26-21(23)4-2/h13-14,16-17H,3-12,15,18H2,1-2H3
InChIKeyYSYXRHDTCINCOU-UHFFFAOYSA-N
XLogP6.08
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
decyl 2-aminooxybenzoate
CID 21423599
diicosyl benzene-1,2-dicarboxylate
CID 22491819
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-propanoyloxybenzoate?
The IUPAC name of dodecyl 2-propanoyloxybenzoate (CID 173224376) is dodecyl 2-propanoyloxybenzoate.
What is the SMILES notation for dodecyl 2-propanoyloxybenzoate?
The canonical SMILES for dodecyl 2-propanoyloxybenzoate is CCCCCCCCCCCCOC(=O)c1ccccc1OC(=O)CC.
What is the InChIKey of dodecyl 2-propanoyloxybenzoate?
The InChIKey is YSYXRHDTCINCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-3-5-6-7-8-9-10-11-12-15-18-25-22(24)19-16-13-14-17-20(19)26-21(23)4-2/h13-14,16-17H,3-12,15,18H2,1-2H3.
What are the key properties of dodecyl 2-propanoyloxybenzoate?
dodecyl 2-propanoyloxybenzoate has a molecular weight of 362.51 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-propanoyloxybenzoate is sourced from PubChem (CID 173224376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).