2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate

C33H42O4 — CID 122413825

IUPAC2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate
SMILESCCCCCCCCCCCCCOCOCCOC(=O)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C33H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-20-35-25-36-21-22-37-33(34)30-23-28-18-16-26-14-13-15-27-17-19-29(24-30)32(28)31(26)27/h13-19,23-24H,2-12,20-22,25H2,1H3
InChIKeyPUXGOPPMRHZMNW-UHFFFAOYSA-N
MW502.70 g/mol
LogP9.04
Rot. Bonds18

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

2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate (PubChem CID 122413825) has the molecular formula C33H42O4 and a molecular weight of 502.70 g/mol. Its IUPAC name is 2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate.

Molecular Properties

Compound Name2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate
PubChem CID122413825
Molecular FormulaC33H42O4
Molecular Weight502.70 g/mol
Exact Mass502.31
IUPAC Name2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate
SMILESCCCCCCCCCCCCCOCOCCOC(=O)c1cc2ccc3cccc4ccc(c1)c2c34
InChIInChI=1S/C33H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-20-35-25-36-21-22-37-33(34)30-23-28-18-16-26-14-13-15-27-17-19-29(24-30)32(28)31(26)27/h13-19,23-24H,2-12,20-22,25H2,1H3
InChIKeyPUXGOPPMRHZMNW-UHFFFAOYSA-N
XLogP9.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.70
LogP ≤ 59.04
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-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate
CID 122413818
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
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984

Frequently Asked Questions

What is the IUPAC name of 2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate?
The IUPAC name of 2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate (CID 122413825) is 2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate.
What is the SMILES notation for 2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate?
The canonical SMILES for 2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate is CCCCCCCCCCCCCOCOCCOC(=O)c1cc2ccc3cccc4ccc(c1)c2c34.
What is the InChIKey of 2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate?
The InChIKey is PUXGOPPMRHZMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-20-35-25-36-21-22-37-33(34)30-23-28-18-16-26-14-13-15-27-17-19-29(24-30)32(28)31(26)27/h13-19,23-24H,2-12,20-22,25H2,1H3.
What are the key properties of 2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate?
2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate has a molecular weight of 502.70 g/mol, XLogP of 9.04, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate is sourced from PubChem (CID 122413825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).