(cyclododecylideneamino) 4-tert-butylbenzoate

C23H35NO2 — CID 5211704

IUPAC(cyclododecylideneamino) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C23H35NO2/c1-23(2,3)20-17-15-19(16-18-20)22(25)26-24-21-13-11-9-7-5-4-6-8-10-12-14-21/h15-18H,4-14H2,1-3H3
InChIKeyWSUSHFNMLGOAAM-UHFFFAOYSA-N
MW357.54 g/mol
LogP6.80
Rot. Bonds2

About (cyclododecylideneamino) 4-tert-butylbenzoate

(cyclododecylideneamino) 4-tert-butylbenzoate (PubChem CID 5211704) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (cyclododecylideneamino) 4-tert-butylbenzoate.

Molecular Properties

Compound Name(cyclododecylideneamino) 4-tert-butylbenzoate
PubChem CID5211704
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(cyclododecylideneamino) 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)ON=C2CCCCCCCCCCC2)cc1
InChIInChI=1S/C23H35NO2/c1-23(2,3)20-17-15-19(16-18-20)22(25)26-24-21-13-11-9-7-5-4-6-8-10-12-14-21/h15-18H,4-14H2,1-3H3
InChIKeyWSUSHFNMLGOAAM-UHFFFAOYSA-N
XLogP6.80
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 56.80
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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Related Compounds

(cyclohexylideneamino) 3-iodo-4-methylbenzoate
CID 4948330
(cyclohexylideneamino) 3-hydroxybenzoate
CID 71600482
[(6-hydroxy-5-methyl-3,4-dihydro-2H-naphthalen-1-ylidene)amino] 4-tert-butylbenzoate
CID 4536480
[(E)-1,2,3,9-tetrahydrocarbazol-4-ylideneamino] 4-tert-butylbenzoate
CID 135448442
[2-(4-tert-butylbenzoyl)peroxycyclohexyl] 4-tert-butylbenzenecarboperoxoate
CID 173266514
tert-butyl 3-[4-(trifluoromethyl)benzoyl]oxyiminoazetidine-1-carboxylate
CID 162514878
cyclohexyl 4-tert-butylbenzenecarboperoxoate
CID 173267759
[(3-methoxycarbonylcyclobutylidene)amino] 4-(trifluoromethyl)benzoate
CID 162514859
[(3-tert-butylcyclobutylidene)amino] benzoate
CID 102015578
[[amino(pyridin-4-yl)methylidene]amino] 4-tert-butylbenzoate
CID 4574737
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
alumane;carboxy 4-tert-butylbenzoate
CID 174594858

Frequently Asked Questions

What is the IUPAC name of (cyclododecylideneamino) 4-tert-butylbenzoate?
The IUPAC name of (cyclododecylideneamino) 4-tert-butylbenzoate (CID 5211704) is (cyclododecylideneamino) 4-tert-butylbenzoate.
What is the SMILES notation for (cyclododecylideneamino) 4-tert-butylbenzoate?
The canonical SMILES for (cyclododecylideneamino) 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)ON=C2CCCCCCCCCCC2)cc1.
What is the InChIKey of (cyclododecylideneamino) 4-tert-butylbenzoate?
The InChIKey is WSUSHFNMLGOAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2/c1-23(2,3)20-17-15-19(16-18-20)22(25)26-24-21-13-11-9-7-5-4-6-8-10-12-14-21/h15-18H,4-14H2,1-3H3.
What are the key properties of (cyclododecylideneamino) 4-tert-butylbenzoate?
(cyclododecylideneamino) 4-tert-butylbenzoate has a molecular weight of 357.54 g/mol, XLogP of 6.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclododecylideneamino) 4-tert-butylbenzoate is sourced from PubChem (CID 5211704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).