1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene

C18H28O3 — CID 58132107

IUPAC1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene
SMILESCCCC1CCC(C(OO)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H28O3/c1-3-5-14-6-8-15(9-7-14)18(21-19)16-10-12-17(13-11-16)20-4-2/h10-15,18-19H,3-9H2,1-2H3
InChIKeyPHLWHBVIANLDHD-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.22
Rot. Bonds7

About 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene

1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene (PubChem CID 58132107) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene.

Molecular Properties

Compound Name1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene
PubChem CID58132107
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Name1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene
SMILESCCCC1CCC(C(OO)c2ccc(OCC)cc2)CC1
InChIInChI=1S/C18H28O3/c1-3-5-14-6-8-15(9-7-14)18(21-19)16-10-12-17(13-11-16)20-4-2/h10-15,18-19H,3-9H2,1-2H3
InChIKeyPHLWHBVIANLDHD-UHFFFAOYSA-N
XLogP5.22
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylbenzene
CID 22089378
(4-ethoxyphenyl)-(4-propylcyclohexyl)methanamine
CID 65422984
1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene
CID 22089376
1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene
CID 22089375
(4-ethoxyphenyl) (4-propylcyclohexyl) carbonate
CID 70557421
(4-cyclopropyloxyphenyl)-(4-propylcyclohexyl)methanamine
CID 114519515
2-bromo-4-[cyclopropyl-(4-ethoxyphenyl)methoxy]-1-fluorobenzene
CID 86122322
2-cyclopentyl-1-(4-ethoxyphenyl)ethanol
CID 61101248
1-[2-(4-butylcyclohexyl)propyl]-4-ethoxybenzene
CID 139691896
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
3-amino-1-cyclopropyl-2-(4-ethoxyphenyl)propan-1-ol
CID 65187865
N-[cyclopropyl-(4-ethoxyphenyl)methyl]propan-1-amine
CID 43495185

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene?
The IUPAC name of 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene (CID 58132107) is 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene.
What is the SMILES notation for 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene?
The canonical SMILES for 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene is CCCC1CCC(C(OO)c2ccc(OCC)cc2)CC1.
What is the InChIKey of 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene?
The InChIKey is PHLWHBVIANLDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-3-5-14-6-8-15(9-7-14)18(21-19)16-10-12-17(13-11-16)20-4-2/h10-15,18-19H,3-9H2,1-2H3.
What are the key properties of 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene?
1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene has a molecular weight of 292.42 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene is sourced from PubChem (CID 58132107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).