propyl naphthalene-1-carboperoxoate

C14H14O3 — CID 154240919

IUPACpropyl naphthalene-1-carboperoxoate
SMILESCCCOOC(=O)c1cccc2ccccc12
InChIInChI=1S/C14H14O3/c1-2-10-16-17-14(15)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,2,10H2,1H3
InChIKeyVKRUYZWHGNRVDG-UHFFFAOYSA-N
MW230.26 g/mol
LogP3.34
Rot. Bonds4

About propyl naphthalene-1-carboperoxoate

propyl naphthalene-1-carboperoxoate (PubChem CID 154240919) has the molecular formula C14H14O3 and a molecular weight of 230.26 g/mol. Its IUPAC name is propyl naphthalene-1-carboperoxoate.

Molecular Properties

Compound Namepropyl naphthalene-1-carboperoxoate
PubChem CID154240919
Molecular FormulaC14H14O3
Molecular Weight230.26 g/mol
Exact Mass230.09
IUPAC Namepropyl naphthalene-1-carboperoxoate
SMILESCCCOOC(=O)c1cccc2ccccc12
InChIInChI=1S/C14H14O3/c1-2-10-16-17-14(15)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,2,10H2,1H3
InChIKeyVKRUYZWHGNRVDG-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

triethylsilyl naphthalene-1-carboperoxoate
CID 158926273
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
azane;dodecyl naphthalene-1-carboxylate
CID 172795658
sodium;hydride;methyl naphthalene-1-carboxylate
CID 173423630
bromo naphthalene-1-carboxylate
CID 68796403
dipropyl naphthalene-1,4-dicarboxylate
CID 139070160
magnesium;hydride;naphthalene-1-carboperoxoic acid
CID 175368397
1-hydroxyethyl naphthalene-1-carboxylate
CID 70181591
2-propoxyethyl 2-ethoxybenzenecarboperoxoate
CID 173266414
CID 87547909
CID 87547909
1-naphthalen-1-ylpentane-1,2-dione
CID 69248581
(3-ethylnaphthalene-1-carbonyl) 3-ethylnaphthalene-1-carboperoxoate
CID 139830003

Frequently Asked Questions

What is the IUPAC name of propyl naphthalene-1-carboperoxoate?
The IUPAC name of propyl naphthalene-1-carboperoxoate (CID 154240919) is propyl naphthalene-1-carboperoxoate.
What is the SMILES notation for propyl naphthalene-1-carboperoxoate?
The canonical SMILES for propyl naphthalene-1-carboperoxoate is CCCOOC(=O)c1cccc2ccccc12.
What is the InChIKey of propyl naphthalene-1-carboperoxoate?
The InChIKey is VKRUYZWHGNRVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O3/c1-2-10-16-17-14(15)13-9-5-7-11-6-3-4-8-12(11)13/h3-9H,2,10H2,1H3.
What are the key properties of propyl naphthalene-1-carboperoxoate?
propyl naphthalene-1-carboperoxoate has a molecular weight of 230.26 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl naphthalene-1-carboperoxoate is sourced from PubChem (CID 154240919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).