2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate

C36H48O4 — CID 122413818

IUPAC2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOCOCCOC(=O)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C36H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-28-39-24-25-40-36(37)33-26-31-21-19-29-17-16-18-30-20-22-32(27-33)35(31)34(29)30/h16-22,26-27H,2-15,23-25,28H2,1H3
InChIKeyZVJSIQHTCBOEME-UHFFFAOYSA-N
MW544.78 g/mol
LogP10.21
Rot. Bonds21

About 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate

2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate (PubChem CID 122413818) has the molecular formula C36H48O4 and a molecular weight of 544.78 g/mol. Its IUPAC name is 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate.

Molecular Properties

Compound Name2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate
PubChem CID122413818
Molecular FormulaC36H48O4
Molecular Weight544.78 g/mol
Exact Mass544.36
IUPAC Name2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOCOCCOC(=O)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C36H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-28-39-24-25-40-36(37)33-26-31-21-19-29-17-16-18-30-20-22-32(27-33)35(31)34(29)30/h16-22,26-27H,2-15,23-25,28H2,1H3
InChIKeyZVJSIQHTCBOEME-UHFFFAOYSA-N
XLogP10.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 510.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate
CID 122413825
2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate
CID 122413814
2-nonoxyethyl benzoate
CID 140608587
2-decoxyethyl 3-butylbenzoate
CID 140608717
2-hexoxyethyl 3,5-dimethylbenzoate
CID 140608548
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919

Frequently Asked Questions

What is the IUPAC name of 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate?
The IUPAC name of 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate (CID 122413818) is 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate.
What is the SMILES notation for 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate?
The canonical SMILES for 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate is CCCCCCCCCCCCCCCCOCOCCOC(=O)c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate?
The InChIKey is ZVJSIQHTCBOEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23-38-28-39-24-25-40-36(37)33-26-31-21-19-29-17-16-18-30-20-22-32(27-33)35(31)34(29)30/h16-22,26-27H,2-15,23-25,28H2,1H3.
What are the key properties of 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate?
2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate has a molecular weight of 544.78 g/mol, XLogP of 10.21, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate is sourced from PubChem (CID 122413818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).