1-(dodecoxymethyl)pyrene

C29H36O — CID 101217238

IUPAC1-(dodecoxymethyl)pyrene
SMILESCCCCCCCCCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C29H36O/c1-2-3-4-5-6-7-8-9-10-11-21-30-22-26-18-17-25-16-15-23-13-12-14-24-19-20-27(26)29(25)28(23)24/h12-20H,2-11,21-22H2,1H3
InChIKeyBUQPABNNIKWNDM-UHFFFAOYSA-N
MW400.61 g/mol
LogP9.02
Rot. Bonds13

About 1-(dodecoxymethyl)pyrene

1-(dodecoxymethyl)pyrene (PubChem CID 101217238) has the molecular formula C29H36O and a molecular weight of 400.61 g/mol. Its IUPAC name is 1-(dodecoxymethyl)pyrene.

Molecular Properties

Compound Name1-(dodecoxymethyl)pyrene
PubChem CID101217238
Molecular FormulaC29H36O
Molecular Weight400.61 g/mol
Exact Mass400.28
IUPAC Name1-(dodecoxymethyl)pyrene
SMILESCCCCCCCCCCCCOCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C29H36O/c1-2-3-4-5-6-7-8-9-10-11-21-30-22-26-18-17-25-16-15-23-13-12-14-24-19-20-27(26)29(25)28(23)24/h12-20H,2-11,21-22H2,1H3
InChIKeyBUQPABNNIKWNDM-UHFFFAOYSA-N
XLogP9.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.61
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(dodecoxymethyl)pyrene?
The IUPAC name of 1-(dodecoxymethyl)pyrene (CID 101217238) is 1-(dodecoxymethyl)pyrene.
What is the SMILES notation for 1-(dodecoxymethyl)pyrene?
The canonical SMILES for 1-(dodecoxymethyl)pyrene is CCCCCCCCCCCCOCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of 1-(dodecoxymethyl)pyrene?
The InChIKey is BUQPABNNIKWNDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O/c1-2-3-4-5-6-7-8-9-10-11-21-30-22-26-18-17-25-16-15-23-13-12-14-24-19-20-27(26)29(25)28(23)24/h12-20H,2-11,21-22H2,1H3.
What are the key properties of 1-(dodecoxymethyl)pyrene?
1-(dodecoxymethyl)pyrene has a molecular weight of 400.61 g/mol, XLogP of 9.02, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dodecoxymethyl)pyrene is sourced from PubChem (CID 101217238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).