benzoyloxycarbonyl 2,4-dipropylbenzoate

C21H22O5 — CID 175108274

IUPACbenzoyloxycarbonyl 2,4-dipropylbenzoate
SMILESCCCc1ccc(C(=O)OC(=O)OC(=O)c2ccccc2)c(CCC)c1
InChIInChI=1S/C21H22O5/c1-3-8-15-12-13-18(17(14-15)9-4-2)20(23)26-21(24)25-19(22)16-10-6-5-7-11-16/h5-7,10-14H,3-4,8-9H2,1-2H3
InChIKeyTZZPZJLYDBTCPP-UHFFFAOYSA-N
MW354.40 g/mol
LogP4.73
Rot. Bonds6

About benzoyloxycarbonyl 2,4-dipropylbenzoate

benzoyloxycarbonyl 2,4-dipropylbenzoate (PubChem CID 175108274) has the molecular formula C21H22O5 and a molecular weight of 354.40 g/mol. Its IUPAC name is benzoyloxycarbonyl 2,4-dipropylbenzoate.

Molecular Properties

Compound Namebenzoyloxycarbonyl 2,4-dipropylbenzoate
PubChem CID175108274
Molecular FormulaC21H22O5
Molecular Weight354.40 g/mol
Exact Mass354.15
IUPAC Namebenzoyloxycarbonyl 2,4-dipropylbenzoate
SMILESCCCc1ccc(C(=O)OC(=O)OC(=O)c2ccccc2)c(CCC)c1
InChIInChI=1S/C21H22O5/c1-3-8-15-12-13-18(17(14-15)9-4-2)20(23)26-21(24)25-19(22)16-10-6-5-7-11-16/h5-7,10-14H,3-4,8-9H2,1-2H3
InChIKeyTZZPZJLYDBTCPP-UHFFFAOYSA-N
XLogP4.73
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzoyloxycarbonyl 2-ethyl-4-methylbenzoate
CID 175113899
(2,4-dibutylphenyl)-phenylmethanone
CID 154224122
2-(3-benzoyloxy-2-methyl-3-oxopropyl)-4-butylbenzoic acid
CID 175108140
CID 174739089
CID 174739089
phenyl 4-hydroxy-2-propylbenzoate
CID 70366089
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
2,5-dipropylbenzoic acid
CID 139904729
1-phenyl-2-(3-propylphenyl)ethanone
CID 152762612
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
2-[2-(3-methylphenyl)ethyl]-4-propylbenzoic acid
CID 70281448
propanoyloxycarbonyl 2-ethylbenzoate
CID 175104015
methyl 3-propylbenzoate
CID 12861009

Frequently Asked Questions

What is the IUPAC name of benzoyloxycarbonyl 2,4-dipropylbenzoate?
The IUPAC name of benzoyloxycarbonyl 2,4-dipropylbenzoate (CID 175108274) is benzoyloxycarbonyl 2,4-dipropylbenzoate.
What is the SMILES notation for benzoyloxycarbonyl 2,4-dipropylbenzoate?
The canonical SMILES for benzoyloxycarbonyl 2,4-dipropylbenzoate is CCCc1ccc(C(=O)OC(=O)OC(=O)c2ccccc2)c(CCC)c1.
What is the InChIKey of benzoyloxycarbonyl 2,4-dipropylbenzoate?
The InChIKey is TZZPZJLYDBTCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O5/c1-3-8-15-12-13-18(17(14-15)9-4-2)20(23)26-21(24)25-19(22)16-10-6-5-7-11-16/h5-7,10-14H,3-4,8-9H2,1-2H3.
What are the key properties of benzoyloxycarbonyl 2,4-dipropylbenzoate?
benzoyloxycarbonyl 2,4-dipropylbenzoate has a molecular weight of 354.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyloxycarbonyl 2,4-dipropylbenzoate is sourced from PubChem (CID 175108274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).