1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene

C27H32O3 — CID 59325762

IUPAC1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene
SMILESCC(C)OCC(CCOCc1ccc2ccc3cccc4ccc1c2c34)OC(C)C
InChIInChI=1S/C27H32O3/c1-18(2)29-17-24(30-19(3)4)14-15-28-16-23-11-10-22-9-8-20-6-5-7-21-12-13-25(23)27(22)26(20)21/h5-13,18-19,24H,14-17H2,1-4H3
InChIKeySKXKBFRBZCWKIO-UHFFFAOYSA-N
MW404.55 g/mol
LogP6.71
Rot. Bonds10

About 1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene

1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene (PubChem CID 59325762) has the molecular formula C27H32O3 and a molecular weight of 404.55 g/mol. Its IUPAC name is 1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene.

Molecular Properties

Compound Name1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene
PubChem CID59325762
Molecular FormulaC27H32O3
Molecular Weight404.55 g/mol
Exact Mass404.24
IUPAC Name1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene
SMILESCC(C)OCC(CCOCc1ccc2ccc3cccc4ccc1c2c34)OC(C)C
InChIInChI=1S/C27H32O3/c1-18(2)29-17-24(30-19(3)4)14-15-28-16-23-11-10-22-9-8-20-6-5-7-21-12-13-25(23)27(22)26(20)21/h5-13,18-19,24H,14-17H2,1-4H3
InChIKeySKXKBFRBZCWKIO-UHFFFAOYSA-N
XLogP6.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.55
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene?
The IUPAC name of 1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene (CID 59325762) is 1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene.
What is the SMILES notation for 1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene?
The canonical SMILES for 1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene is CC(C)OCC(CCOCc1ccc2ccc3cccc4ccc1c2c34)OC(C)C.
What is the InChIKey of 1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene?
The InChIKey is SKXKBFRBZCWKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32O3/c1-18(2)29-17-24(30-19(3)4)14-15-28-16-23-11-10-22-9-8-20-6-5-7-21-12-13-25(23)27(22)26(20)21/h5-13,18-19,24H,14-17H2,1-4H3.
What are the key properties of 1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene?
1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene has a molecular weight of 404.55 g/mol, XLogP of 6.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-di(propan-2-yloxy)butoxymethyl]pyrene is sourced from PubChem (CID 59325762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).