benzyl dioxepane-3-carboxylate

C13H16O4 — CID 174990901

IUPACbenzyl dioxepane-3-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCCOO1
InChIInChI=1S/C13H16O4/c14-13(12-8-4-5-9-16-17-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKeyWPUNGPZPDZNUON-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.23
Rot. Bonds3

About benzyl dioxepane-3-carboxylate

benzyl dioxepane-3-carboxylate (PubChem CID 174990901) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is benzyl dioxepane-3-carboxylate.

Molecular Properties

Compound Namebenzyl dioxepane-3-carboxylate
PubChem CID174990901
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Namebenzyl dioxepane-3-carboxylate
SMILESO=C(OCc1ccccc1)C1CCCCOO1
InChIInChI=1S/C13H16O4/c14-13(12-8-4-5-9-16-17-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKeyWPUNGPZPDZNUON-UHFFFAOYSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-oxo-1,3-dioxane-4-carboxylate
CID 140663600
2-phenylethyl oxane-2-carboxylate
CID 151584016
benzyl 6-propan-2-yloxane-2-carboxylate
CID 134164699
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl bicyclo[3.2.1]octane-8-carboxylate
CID 154453040
trans-dibenzyl (2R,6R)-6-methyl-1,4-dioxacyclooctadecane-2,3-dicarboxylate
CID 163535663
benzyl 2-(2-iodocyclopentyl)cyclopentane-1-carboxylate
CID 134419696
benzyl (5S)-3-methyl-2-oxo-1,3-oxazolidine-5-carboxylate
CID 14443169
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000

Frequently Asked Questions

What is the IUPAC name of benzyl dioxepane-3-carboxylate?
The IUPAC name of benzyl dioxepane-3-carboxylate (CID 174990901) is benzyl dioxepane-3-carboxylate.
What is the SMILES notation for benzyl dioxepane-3-carboxylate?
The canonical SMILES for benzyl dioxepane-3-carboxylate is O=C(OCc1ccccc1)C1CCCCOO1.
What is the InChIKey of benzyl dioxepane-3-carboxylate?
The InChIKey is WPUNGPZPDZNUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c14-13(12-8-4-5-9-16-17-12)15-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2.
What are the key properties of benzyl dioxepane-3-carboxylate?
benzyl dioxepane-3-carboxylate has a molecular weight of 236.27 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl dioxepane-3-carboxylate is sourced from PubChem (CID 174990901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).