1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene

C21H34O2 — CID 22089375

IUPAC1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene
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/h9-10,13-14,18,20-22H,3-8,11-12,15-16H2,1-2H3
InChIKeyDXOCVPWDSJWOBX-UHFFFAOYSA-N
MW318.50 g/mol
LogP6.56
Rot. Bonds9

About 1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene

1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene (PubChem CID 22089375) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is 1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene
PubChem CID22089375
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene
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/h9-10,13-14,18,20-22H,3-8,11-12,15-16H2,1-2H3
InChIKeyDXOCVPWDSJWOBX-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-propylcyclohexyl)methyl]-4-pentylbenzene
CID 22089376
1-[[4-(4-heptylcyclohexyl)cyclohexyl]-[[4-(4-heptylcyclohexyl)cyclohexyl]-(4-propylphenyl)methoxy]methyl]-4-propylbenzene
CID 57252571
1-ethoxy-4-[hydroperoxy-(4-propylcyclohexyl)methyl]benzene
CID 58132107
1-methyl-4-[[(4-methylphenyl)-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-[4-(4-pentylcyclohexyl)cyclohexyl]methyl]benzene
CID 56973992
1-[4-(4-pentylcyclohexyl)butyl]-4-[2-(4-pentylcyclohexyl)ethyl]benzene
CID 18965925
1-(4-heptylcyclohexyl)-4-propylbenzene
CID 14941603
4-[4-(4-pentylcyclohexyl)butyl]phenol
CID 19371124
2-[4-[(4-butylcyclohexyl)-[(4-butylcyclohexyl)-[4-(5-heptyl-2-pyridinyl)phenyl]methoxy]methyl]phenyl]-5-heptylpyridine
CID 88655830
1-methyl-4-[4-(4-pentylcyclohexyl)butyl]benzene
CID 18965894
(4-ethylcyclohexyl)-(4-propylphenyl)methanol
CID 65393723
N-methyl-1-(4-propylcyclohexyl)-1-(4-propylphenyl)methanamine
CID 65424733

Frequently Asked Questions

What is the IUPAC name of 1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene?
The IUPAC name of 1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene (CID 22089375) is 1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene.
What is the SMILES notation for 1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene?
The canonical SMILES for 1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene is CCCCCC1CCC(C(OO)c2ccc(CCC)cc2)CC1.
What is the InChIKey of 1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene?
The InChIKey is DXOCVPWDSJWOBX-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/h9-10,13-14,18,20-22H,3-8,11-12,15-16H2,1-2H3.
What are the key properties of 1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene?
1-[hydroperoxy-(4-pentylcyclohexyl)methyl]-4-propylbenzene 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-pentylcyclohexyl)methyl]-4-propylbenzene is sourced from PubChem (CID 22089375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).