2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene

C27H30O5 — CID 59518350

IUPAC2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene
SMILESC=C=COOCCCCCCOc1ccc(OCOc2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C27H30O5/c1-3-16-31-32-18-7-5-4-6-17-28-25-12-14-26(15-13-25)29-21-30-27-11-10-23-19-22(2)8-9-24(23)20-27/h8-16,19-20H,1,4-7,17-18,21H2,2H3
InChIKeyZCCJXXXUTCBBJE-UHFFFAOYSA-N
MW434.53 g/mol
LogP6.75
Rot. Bonds14

About 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene

2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene (PubChem CID 59518350) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene.

Molecular Properties

Compound Name2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene
PubChem CID59518350
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene
SMILESC=C=COOCCCCCCOc1ccc(OCOc2ccc3cc(C)ccc3c2)cc1
InChIInChI=1S/C27H30O5/c1-3-16-31-32-18-7-5-4-6-17-28-25-12-14-26(15-13-25)29-21-30-27-11-10-23-19-22(2)8-9-24(23)20-27/h8-16,19-20H,1,4-7,17-18,21H2,2H3
InChIKeyZCCJXXXUTCBBJE-UHFFFAOYSA-N
XLogP6.75
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene?
The IUPAC name of 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene (CID 59518350) is 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene.
What is the SMILES notation for 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene?
The canonical SMILES for 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene is C=C=COOCCCCCCOc1ccc(OCOc2ccc3cc(C)ccc3c2)cc1.
What is the InChIKey of 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene?
The InChIKey is ZCCJXXXUTCBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30O5/c1-3-16-31-32-18-7-5-4-6-17-28-25-12-14-26(15-13-25)29-21-30-27-11-10-23-19-22(2)8-9-24(23)20-27/h8-16,19-20H,1,4-7,17-18,21H2,2H3.
What are the key properties of 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene?
2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene has a molecular weight of 434.53 g/mol, XLogP of 6.75, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[4-(6-propa-1,2-dienylperoxyhexoxy)phenoxy]methoxy]naphthalene is sourced from PubChem (CID 59518350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).