[4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate

C42H64O6 — CID 59265493

IUPAC[4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)OC1CCC(C2CCC(OOCc3ccc(OCCCCCCOc4ccc(CCCCC)cc4)cc3)CC2)CC1
InChIInChI=1S/C42H64O6/c1-3-5-9-13-34-15-23-38(24-16-34)44-31-11-7-8-12-32-45-39-25-17-35(18-26-39)33-46-48-41-29-21-37(22-30-41)36-19-27-40(28-20-36)47-42(43)14-10-6-4-2/h15-18,23-26,36-37,40-41H,3-14,19-22,27-33H2,1-2H3
InChIKeyAHVWHZBFCWWHCZ-UHFFFAOYSA-N
MW664.97 g/mol
LogP11.13
Rot. Bonds23

About [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate

[4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate (PubChem CID 59265493) has the molecular formula C42H64O6 and a molecular weight of 664.97 g/mol. Its IUPAC name is [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate.

Molecular Properties

Compound Name[4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate
PubChem CID59265493
Molecular FormulaC42H64O6
Molecular Weight664.97 g/mol
Exact Mass664.47
IUPAC Name[4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate
SMILESCCCCCC(=O)OC1CCC(C2CCC(OOCc3ccc(OCCCCCCOc4ccc(CCCCC)cc4)cc3)CC2)CC1
InChIInChI=1S/C42H64O6/c1-3-5-9-13-34-15-23-38(24-16-34)44-31-11-7-8-12-32-45-39-25-17-35(18-26-39)33-46-48-41-29-21-37(22-30-41)36-19-27-40(28-20-36)47-42(43)14-10-6-4-2/h15-18,23-26,36-37,40-41H,3-14,19-22,27-33H2,1-2H3
InChIKeyAHVWHZBFCWWHCZ-UHFFFAOYSA-N
XLogP11.13
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.97
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate with MolForge

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Related Compounds

7-(4-hexylphenoxy)heptanoic acid
CID 54502336
1-heptoxy-4-[(4-methylidenecyclohexyl)peroxymethyl]benzene
CID 91071280
9-(4-hexoxyphenyl)-N-hydroxy-N-methylnonanamide
CID 14555680
1-hexoxy-4-pentylbenzene
CID 54277450
1-(2-icosoxyethoxy)-4-nonylbenzene
CID 175309903
cyclopropyl decanoate
CID 154321154
(4-hexadecylphenyl) dodecanoate
CID 70230954
4-(4-nonylphenoxy)butanoate
CID 22965467
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
6-(4-butylphenoxy)hexan-2-one
CID 115492852
ethyl 5-[4-[3-fluoro-4-(4-hexylphenyl)phenyl]phenoxy]pentanoate
CID 101062327
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088

Frequently Asked Questions

What is the IUPAC name of [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate?
The IUPAC name of [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate (CID 59265493) is [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate.
What is the SMILES notation for [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate?
The canonical SMILES for [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate is CCCCCC(=O)OC1CCC(C2CCC(OOCc3ccc(OCCCCCCOc4ccc(CCCCC)cc4)cc3)CC2)CC1.
What is the InChIKey of [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate?
The InChIKey is AHVWHZBFCWWHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64O6/c1-3-5-9-13-34-15-23-38(24-16-34)44-31-11-7-8-12-32-45-39-25-17-35(18-26-39)33-46-48-41-29-21-37(22-30-41)36-19-27-40(28-20-36)47-42(43)14-10-6-4-2/h15-18,23-26,36-37,40-41H,3-14,19-22,27-33H2,1-2H3.
What are the key properties of [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate?
[4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate has a molecular weight of 664.97 g/mol, XLogP of 11.13, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[[4-[6-(4-pentylphenoxy)hexoxy]phenyl]methylperoxy]cyclohexyl]cyclohexyl] hexanoate is sourced from PubChem (CID 59265493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).