1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene

C21H32O3 — CID 91071280

IUPAC1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene
SMILESC=C1CCC(OOCc2ccc(OCCCCCCC)cc2)CC1
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-16-22-20-14-10-19(11-15-20)17-23-24-21-12-8-18(2)9-13-21/h10-11,14-15,21H,2-9,12-13,16-17H2,1H3
InChIKeyCJYVJUKUNNFBGF-UHFFFAOYSA-N
MW332.48 g/mol
LogP5.98
Rot. Bonds11

About 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene

1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene (PubChem CID 91071280) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene.

Molecular Properties

Compound Name1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene
PubChem CID91071280
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene
SMILESC=C1CCC(OOCc2ccc(OCCCCCCC)cc2)CC1
InChIInChI=1S/C21H32O3/c1-3-4-5-6-7-16-22-20-14-10-19(11-15-20)17-23-24-21-12-8-18(2)9-13-21/h10-11,14-15,21H,2-9,12-13,16-17H2,1H3
InChIKeyCJYVJUKUNNFBGF-UHFFFAOYSA-N
XLogP5.98
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.48
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate
CID 59265493
N-[(4-nonoxyphenyl)methoxy]methanamine
CID 22967514
1-[3-(4-methylcyclohexyl)propoxy]-4-[(4-methylidenecyclohexyl)methylperoxymethyl]benzene
CID 59498913
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
1-hexoxy-4-(2-methoxyethoxymethyl)benzene
CID 90322136
1,4-dipentoxybenzene
CID 18314717
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
2-[2-[2-[2-[2-[2-[2-[(4-hexadecoxyphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 24748856
N-[(4-octoxyphenyl)methyl]cyclopropanamine
CID 43213779

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene?
The IUPAC name of 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene (CID 91071280) is 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene.
What is the SMILES notation for 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene?
The canonical SMILES for 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene is C=C1CCC(OOCc2ccc(OCCCCCCC)cc2)CC1.
What is the InChIKey of 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene?
The InChIKey is CJYVJUKUNNFBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-3-4-5-6-7-16-22-20-14-10-19(11-15-20)17-23-24-21-12-8-18(2)9-13-21/h10-11,14-15,21H,2-9,12-13,16-17H2,1H3.
What are the key properties of 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene?
1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene has a molecular weight of 332.48 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene is sourced from PubChem (CID 91071280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).