1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate

C19H30O4 — CID 123883984

IUPAC1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate
SMILESCCC(OOC(C)=O)Oc1ccc(C(C(C)C)C(C)(C)C)cc1
InChIInChI=1S/C19H30O4/c1-8-17(23-22-14(4)20)21-16-11-9-15(10-12-16)18(13(2)3)19(5,6)7/h9-13,17-18H,8H2,1-7H3
InChIKeyNJCYVXUFHXZQNI-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.08
Rot. Bonds7

About 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate

1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate (PubChem CID 123883984) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate.

Molecular Properties

Compound Name1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate
PubChem CID123883984
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate
SMILESCCC(OOC(C)=O)Oc1ccc(C(C(C)C)C(C)(C)C)cc1
InChIInChI=1S/C19H30O4/c1-8-17(23-22-14(4)20)21-16-11-9-15(10-12-16)18(13(2)3)19(5,6)7/h9-13,17-18H,8H2,1-7H3
InChIKeyNJCYVXUFHXZQNI-UHFFFAOYSA-N
XLogP5.08
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-(1-ethoxy-2-methylpropoxy)-4-(2,2,4-trimethylpentan-3-yl)benzene
CID 123686379
1-butan-2-yl-4-(3,3-dimethylbutan-2-yloxy)benzene
CID 159159765
[4-(2,5,5-trimethylhexan-3-yl)phenyl] acetate
CID 89023639
2-(4-propan-2-yloxyphenyl)pentan-3-one
CID 79308465
1-[4-[2-[4-[1-[(Z)-2-hydroxybut-2-enoyl]oxypropoxy]phenyl]propan-2-yl]phenoxy]propyl (Z)-2-hydroxybut-2-enoate
CID 141012098
4-[4-[1-[4-(3-oxopent-4-en-2-yloxy)phenyl]propyl]phenoxy]pent-1-en-3-one
CID 91222052
2-[4-(1-hydroxyethyl)phenoxy]butanoic acid
CID 64661160
1-[1-[1-[1-[4-[2-[4-[1-[1-[1-[1-(2-methylprop-2-enoyloxy)propoxy]propoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]propoxy]propyl 2-methylprop-2-enoate
CID 21217261
1,3-diphenyl-2-[1-[4-(2,2,4-trimethylhexan-3-yl)phenoxy]ethylperoxy]benzene
CID 123841110
4-butan-2-yloxybenzoic acid
CID 5132695
1-(1-ethoxyethoxy)-4-(2,2,5-trimethylheptan-3-yl)benzene
CID 123183893
2-(4-butan-2-ylphenoxy)-1,1-difluoropropane-1-sulfonic acid
CID 118423882

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate?
The IUPAC name of 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate (CID 123883984) is 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate.
What is the SMILES notation for 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate?
The canonical SMILES for 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate is CCC(OOC(C)=O)Oc1ccc(C(C(C)C)C(C)(C)C)cc1.
What is the InChIKey of 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate?
The InChIKey is NJCYVXUFHXZQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O4/c1-8-17(23-22-14(4)20)21-16-11-9-15(10-12-16)18(13(2)3)19(5,6)7/h9-13,17-18H,8H2,1-7H3.
What are the key properties of 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate?
1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate has a molecular weight of 322.45 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,2,4-trimethylpentan-3-yl)phenoxy]propyl ethaneperoxoate is sourced from PubChem (CID 123883984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).