2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate

C31H42O4 — CID 122413814

IUPAC2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate
SMILESCCCCCCCCCCCCCOCOCCOC(=O)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C31H42O4/c1-2-3-4-5-6-7-8-9-10-11-14-19-33-25-34-20-21-35-31(32)29-18-17-28-22-26-15-12-13-16-27(26)23-30(28)24-29/h12-13,15-18,22-24H,2-11,14,19-21,25H2,1H3
InChIKeyMRKBEIRLSCQONI-UHFFFAOYSA-N
MW478.67 g/mol
LogP8.45
Rot. Bonds18

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

2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate (PubChem CID 122413814) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is 2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate.

Molecular Properties

Compound Name2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate
PubChem CID122413814
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Name2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate
SMILESCCCCCCCCCCCCCOCOCCOC(=O)c1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C31H42O4/c1-2-3-4-5-6-7-8-9-10-11-14-19-33-25-34-20-21-35-31(32)29-18-17-28-22-26-15-12-13-16-27(26)23-30(28)24-29/h12-13,15-18,22-24H,2-11,14,19-21,25H2,1H3
InChIKeyMRKBEIRLSCQONI-UHFFFAOYSA-N
XLogP8.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 58.45
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_2', 'substructure': 'N/A'}

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Related Compounds

2-(tridecoxymethoxy)ethyl pyrene-2-carboxylate
CID 122413825
2-(hexadecoxymethoxy)ethyl pyrene-2-carboxylate
CID 122413818
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
5-aminopentyl anthracene-2-carboxylate
CID 71321351
2-nonoxyethyl benzoate
CID 140608587
octyl 6-hydroxynaphthalene-2-carboxylate
CID 54286697
2-decoxyethyl 3-butylbenzoate
CID 140608717
octyl 6-(bromomethyl)naphthalene-2-carboxylate
CID 86195191
octyl 6-[1-(6-octoxycarbonylnaphthalen-2-yl)oxyethoxy]naphthalene-2-carboxylate
CID 141401301
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
pentoxymethyl benzoate
CID 67613066

Frequently Asked Questions

What is the IUPAC name of 2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate?
The IUPAC name of 2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate (CID 122413814) is 2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate.
What is the SMILES notation for 2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate?
The canonical SMILES for 2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate is CCCCCCCCCCCCCOCOCCOC(=O)c1ccc2cc3ccccc3cc2c1.
What is the InChIKey of 2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate?
The InChIKey is MRKBEIRLSCQONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4/c1-2-3-4-5-6-7-8-9-10-11-14-19-33-25-34-20-21-35-31(32)29-18-17-28-22-26-15-12-13-16-27(26)23-30(28)24-29/h12-13,15-18,22-24H,2-11,14,19-21,25H2,1H3.
What are the key properties of 2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate?
2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate has a molecular weight of 478.67 g/mol, XLogP of 8.45, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tridecoxymethoxy)ethyl anthracene-2-carboxylate is sourced from PubChem (CID 122413814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).