2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate

C29H38O6 — CID 126612109

IUPAC2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate
SMILESCCCCCCCCCCCC(=C=O)Oc1ccc(C(=O)OCCOc2ccccc2)cc1OC
InChIInChI=1S/C29H38O6/c1-3-4-5-6-7-8-9-10-12-17-26(23-30)35-27-19-18-24(22-28(27)32-2)29(31)34-21-20-33-25-15-13-11-14-16-25/h11,13-16,18-19,22H,3-10,12,17,20-21H2,1-2H3
InChIKeyCLDXUMPGVUVCQF-UHFFFAOYSA-N
MW482.62 g/mol
LogP6.95
Rot. Bonds18

About 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate

2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate (PubChem CID 126612109) has the molecular formula C29H38O6 and a molecular weight of 482.62 g/mol. Its IUPAC name is 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate
PubChem CID126612109
Molecular FormulaC29H38O6
Molecular Weight482.62 g/mol
Exact Mass482.27
IUPAC Name2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate
SMILESCCCCCCCCCCCC(=C=O)Oc1ccc(C(=O)OCCOc2ccccc2)cc1OC
InChIInChI=1S/C29H38O6/c1-3-4-5-6-7-8-9-10-12-17-26(23-30)35-27-19-18-24(22-28(27)32-2)29(31)34-21-20-33-25-15-13-11-14-16-25/h11,13-16,18-19,22H,3-10,12,17,20-21H2,1-2H3
InChIKeyCLDXUMPGVUVCQF-UHFFFAOYSA-N
XLogP6.95
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.62
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate?
The IUPAC name of 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate (CID 126612109) is 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate.
What is the SMILES notation for 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate?
The canonical SMILES for 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate is CCCCCCCCCCCC(=C=O)Oc1ccc(C(=O)OCCOc2ccccc2)cc1OC.
What is the InChIKey of 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate?
The InChIKey is CLDXUMPGVUVCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38O6/c1-3-4-5-6-7-8-9-10-12-17-26(23-30)35-27-19-18-24(22-28(27)32-2)29(31)34-21-20-33-25-15-13-11-14-16-25/h11,13-16,18-19,22H,3-10,12,17,20-21H2,1-2H3.
What are the key properties of 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate?
2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate has a molecular weight of 482.62 g/mol, XLogP of 6.95, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-methoxy-4-(1-oxotridec-1-en-2-yloxy)benzoate is sourced from PubChem (CID 126612109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).