1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene

C27H28O2 — CID 102449670

IUPAC1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene
SMILESC=CCC(CC=C)(COC)COCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C27H28O2/c1-4-15-27(16-5-2,18-28-3)19-29-17-23-12-11-22-10-9-20-7-6-8-21-13-14-24(23)26(22)25(20)21/h4-14H,1-2,15-19H2,3H3
InChIKeyYATFOWMJKHCDOG-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.89
Rot. Bonds10

About 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene

1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene (PubChem CID 102449670) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene.

Molecular Properties

Compound Name1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene
PubChem CID102449670
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene
SMILESC=CCC(CC=C)(COC)COCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C27H28O2/c1-4-15-27(16-5-2,18-28-3)19-29-17-23-12-11-22-10-9-20-7-6-8-21-13-14-24(23)26(22)25(20)21/h4-14H,1-2,15-19H2,3H3
InChIKeyYATFOWMJKHCDOG-UHFFFAOYSA-N
XLogP6.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene?
The IUPAC name of 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene (CID 102449670) is 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene.
What is the SMILES notation for 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene?
The canonical SMILES for 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene is C=CCC(CC=C)(COC)COCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene?
The InChIKey is YATFOWMJKHCDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2/c1-4-15-27(16-5-2,18-28-3)19-29-17-23-12-11-22-10-9-20-7-6-8-21-13-14-24(23)26(22)25(20)21/h4-14H,1-2,15-19H2,3H3.
What are the key properties of 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene?
1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene has a molecular weight of 384.52 g/mol, XLogP of 6.89, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(methoxymethyl)-2-prop-2-enylpent-4-enoxy]methyl]pyrene is sourced from PubChem (CID 102449670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).