[5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate

C35H44O7 — CID 142282110

IUPAC[5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(OOC)c(OOOC(=O)CCO)c4)cc3CC)cc2)CC1
InChIInChI=1S/C35H44O7/c1-4-6-7-8-25-9-11-27(12-10-25)28-13-15-29(16-14-28)32-19-17-30(23-26(32)5-2)31-18-20-33(39-38-3)34(24-31)40-42-41-35(37)21-22-36/h13-20,23-25,27,36H,4-12,21-22H2,1-3H3
InChIKeyMOLUGVTYUIECIP-UHFFFAOYSA-N
MW576.73 g/mol
LogP8.53
Rot. Bonds15

About [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate

[5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate (PubChem CID 142282110) has the molecular formula C35H44O7 and a molecular weight of 576.73 g/mol. Its IUPAC name is [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate.

Molecular Properties

Compound Name[5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate
PubChem CID142282110
Molecular FormulaC35H44O7
Molecular Weight576.73 g/mol
Exact Mass576.31
IUPAC Name[5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate
SMILESCCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(OOC)c(OOOC(=O)CCO)c4)cc3CC)cc2)CC1
InChIInChI=1S/C35H44O7/c1-4-6-7-8-25-9-11-27(12-10-25)28-13-15-29(16-14-28)32-19-17-30(23-26(32)5-2)31-18-20-33(39-38-3)34(24-31)40-42-41-35(37)21-22-36/h13-20,23-25,27,36H,4-12,21-22H2,1-3H3
InChIKeyMOLUGVTYUIECIP-UHFFFAOYSA-N
XLogP8.53
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
4-[5-[2-ethyl-4-[4-(4-heptylcyclohexyl)phenyl]phenyl]-2-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 135247770
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
N-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]prop-2-enamide
CID 135214843
4-(3,3-dimethoxypropyl)-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene;ethane
CID 142281448
2-[5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 138735535
1-[4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]anilino]prop-2-en-1-ol
CID 135218667
3-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]-N-methoxysulfanyl-N-methylpropan-1-amine
CID 135218755
N-[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]ethyl]-2-methylprop-2-enamide
CID 135214961
4-[3-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 142281782

Frequently Asked Questions

What is the IUPAC name of [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate?
The IUPAC name of [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate (CID 142282110) is [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate.
What is the SMILES notation for [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate?
The canonical SMILES for [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate is CCCCCC1CCC(c2ccc(-c3ccc(-c4ccc(OOC)c(OOOC(=O)CCO)c4)cc3CC)cc2)CC1.
What is the InChIKey of [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate?
The InChIKey is MOLUGVTYUIECIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O7/c1-4-6-7-8-25-9-11-27(12-10-25)28-13-15-29(16-14-28)32-19-17-30(23-26(32)5-2)31-18-20-33(39-38-3)34(24-31)40-42-41-35(37)21-22-36/h13-20,23-25,27,36H,4-12,21-22H2,1-3H3.
What are the key properties of [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate?
[5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate has a molecular weight of 576.73 g/mol, XLogP of 8.53, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-methylperoxyphenoxy] 3-hydroxypropaneperoxoate is sourced from PubChem (CID 142282110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).