(cyclododecylideneamino) benzoate

C19H27NO2 — CID 12724388

IUPAC(cyclododecylideneamino) benzoate
SMILESO=C(ON=C1CCCCCCCCCCC1)c1ccccc1
InChIInChI=1S/C19H27NO2/c21-19(17-13-9-8-10-14-17)22-20-18-15-11-6-4-2-1-3-5-7-12-16-18/h8-10,13-14H,1-7,11-12,15-16H2
InChIKeyUGQRYMDPKHPOHA-UHFFFAOYSA-N
MW301.43 g/mol
LogP5.50
Rot. Bonds2

About (cyclododecylideneamino) benzoate

(cyclododecylideneamino) benzoate (PubChem CID 12724388) has the molecular formula C19H27NO2 and a molecular weight of 301.43 g/mol. Its IUPAC name is (cyclododecylideneamino) benzoate.

Molecular Properties

Compound Name(cyclododecylideneamino) benzoate
PubChem CID12724388
Molecular FormulaC19H27NO2
Molecular Weight301.43 g/mol
Exact Mass301.20
IUPAC Name(cyclododecylideneamino) benzoate
SMILESO=C(ON=C1CCCCCCCCCCC1)c1ccccc1
InChIInChI=1S/C19H27NO2/c21-19(17-13-9-8-10-14-17)22-20-18-15-11-6-4-2-1-3-5-7-12-16-18/h8-10,13-14H,1-7,11-12,15-16H2
InChIKeyUGQRYMDPKHPOHA-UHFFFAOYSA-N
XLogP5.50
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.43
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (cyclododecylideneamino) benzoate?
The IUPAC name of (cyclododecylideneamino) benzoate (CID 12724388) is (cyclododecylideneamino) benzoate.
What is the SMILES notation for (cyclododecylideneamino) benzoate?
The canonical SMILES for (cyclododecylideneamino) benzoate is O=C(ON=C1CCCCCCCCCCC1)c1ccccc1.
What is the InChIKey of (cyclododecylideneamino) benzoate?
The InChIKey is UGQRYMDPKHPOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO2/c21-19(17-13-9-8-10-14-17)22-20-18-15-11-6-4-2-1-3-5-7-12-16-18/h8-10,13-14H,1-7,11-12,15-16H2.
What are the key properties of (cyclododecylideneamino) benzoate?
(cyclododecylideneamino) benzoate has a molecular weight of 301.43 g/mol, XLogP of 5.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclododecylideneamino) benzoate is sourced from PubChem (CID 12724388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).