1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene

C21H34O2 — CID 22089376

IUPAC1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C(OO)C2CCC(CCC)CC2)cc1
InChIInChI=1S/C21H34O2/c1-3-5-6-8-18-11-15-20(16-12-18)21(23-22)19-13-9-17(7-4-2)10-14-19/h11-12,15-17,19,21-22H,3-10,13-14H2,1-2H3
InChIKeyVWEMMGCNJXFEEE-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.56
Rot. Bonds9

About 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene

1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene (PubChem CID 22089376) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene.

Molecular Properties

Compound Name1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene
PubChem CID22089376
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C(OO)C2CCC(CCC)CC2)cc1
InChIInChI=1S/C21H34O2/c1-3-5-6-8-18-11-15-20(16-12-18)21(23-22)19-13-9-17(7-4-2)10-14-19/h11-12,15-17,19,21-22H,3-10,13-14H2,1-2H3
InChIKeyVWEMMGCNJXFEEE-UHFFFAOYSA-N
XLogP6.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-propylbenzene
CID 22089378
1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene
CID 22089375
1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene
CID 58132107
1-pentyl-4-[1-[4-(4-propylcyclohexyl)cyclohexyl]ethyl]benzene
CID 173303525
1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
CID 57252571
2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine
CID 88655830
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-nonyl-4-(4-propylcyclohexyl)benzene
CID 20683431
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
4-(4-pentylphenyl)-1-(4-propylcyclohexyl)but-3-yn-2-ol
CID 18952843
1-pentyl-4-[4-(4-propylcyclohexyl)phenoxy]benzene
CID 20677014
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894

Frequently Asked Questions

What is the IUPAC name of 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene?
The IUPAC name of 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene (CID 22089376) is 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene.
What is the SMILES notation for 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene?
The canonical SMILES for 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene is CCCCCc1ccc(C(OO)C2CCC(CCC)CC2)cc1.
What is the InChIKey of 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene?
The InChIKey is VWEMMGCNJXFEEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O2/c1-3-5-6-8-18-11-15-20(16-12-18)21(23-22)19-13-9-17(7-4-2)10-14-19/h11-12,15-17,19,21-22H,3-10,13-14H2,1-2H3.
What are the key properties of 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene?
1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene has a molecular weight of 318.50 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroperoxy-(4-propylcyclohexyl)methyl]-4-pentylbenzene is sourced from PubChem (CID 22089376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).