(1-methylcyclohexyl)oxy benzenecarboperoxoate

C14H18O4 — CID 88511875

IUPAC(1-methylcyclohexyl)oxy benzenecarboperoxoate
SMILESCC1(OOOC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C14H18O4/c1-14(10-6-3-7-11-14)17-18-16-13(15)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyDJTFCYXODQPMNW-UHFFFAOYSA-N
MW250.29 g/mol
LogP3.43
Rot. Bonds4

About (1-methylcyclohexyl)oxy benzenecarboperoxoate

(1-methylcyclohexyl)oxy benzenecarboperoxoate (PubChem CID 88511875) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1-methylcyclohexyl)oxy benzenecarboperoxoate.

Molecular Properties

Compound Name(1-methylcyclohexyl)oxy benzenecarboperoxoate
PubChem CID88511875
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1-methylcyclohexyl)oxy benzenecarboperoxoate
SMILESCC1(OOOC(=O)c2ccccc2)CCCCC1
InChIInChI=1S/C14H18O4/c1-14(10-6-3-7-11-14)17-18-16-13(15)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyDJTFCYXODQPMNW-UHFFFAOYSA-N
XLogP3.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-methylcyclopropyl) benzoate
CID 14416714
acetylperoxy benzenecarboperoxoate
CID 154134678
(1-methylcyclopropyl)methyl benzoate
CID 10465127
1-(1-methylcyclopentyl)ethenyl benzoate
CID 140564913
(1-cyclohexylcyclohexyl) benzoate
CID 54286012
2-(1-methylcyclohexyl)oxycarbonylbenzoic acid
CID 11747408
CID 19766641
CID 19766641
argon;benzoyl benzenecarboperoxoate
CID 161437596
benzoyl benzenecarboperoxoate;hydron
CID 20524010
1-methyl-1-phenoxycycloheptane
CID 101026780
(1-benzoylperoxycarbonylcyclohexyl) propanoate
CID 151704355
cyclohexane;hydroxymethyl benzenecarboperoxoate
CID 88547213

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl)oxy benzenecarboperoxoate?
The IUPAC name of (1-methylcyclohexyl)oxy benzenecarboperoxoate (CID 88511875) is (1-methylcyclohexyl)oxy benzenecarboperoxoate.
What is the SMILES notation for (1-methylcyclohexyl)oxy benzenecarboperoxoate?
The canonical SMILES for (1-methylcyclohexyl)oxy benzenecarboperoxoate is CC1(OOOC(=O)c2ccccc2)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl)oxy benzenecarboperoxoate?
The InChIKey is DJTFCYXODQPMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-14(10-6-3-7-11-14)17-18-16-13(15)12-8-4-2-5-9-12/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of (1-methylcyclohexyl)oxy benzenecarboperoxoate?
(1-methylcyclohexyl)oxy benzenecarboperoxoate has a molecular weight of 250.29 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl)oxy benzenecarboperoxoate is sourced from PubChem (CID 88511875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).