heptyl 3,5-ditert-butyl-4-nitrosobenzoate

C22H35NO3 — CID 166942407

IUPACheptyl 3,5-ditert-butyl-4-nitrosobenzoate
SMILESCCCCCCCOC(=O)c1cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c1
InChIInChI=1S/C22H35NO3/c1-8-9-10-11-12-13-26-20(24)16-14-17(21(2,3)4)19(23-25)18(15-16)22(5,6)7/h14-15H,8-13H2,1-7H3
InChIKeyMPIKMDILPHNYAH-UHFFFAOYSA-N
MW361.53 g/mol
LogP6.81
Rot. Bonds8

About heptyl 3,5-ditert-butyl-4-nitrosobenzoate

heptyl 3,5-ditert-butyl-4-nitrosobenzoate (PubChem CID 166942407) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is heptyl 3,5-ditert-butyl-4-nitrosobenzoate.

Molecular Properties

Compound Nameheptyl 3,5-ditert-butyl-4-nitrosobenzoate
PubChem CID166942407
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nameheptyl 3,5-ditert-butyl-4-nitrosobenzoate
SMILESCCCCCCCOC(=O)c1cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c1
InChIInChI=1S/C22H35NO3/c1-8-9-10-11-12-13-26-20(24)16-14-17(21(2,3)4)19(23-25)18(15-16)22(5,6)7/h14-15H,8-13H2,1-7H3
InChIKeyMPIKMDILPHNYAH-UHFFFAOYSA-N
XLogP6.81
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
hexadecyl 3-tert-butyl-4-hydroxy-5-methylbenzoate
CID 20789149
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
tridecyl 4-tert-butylbenzoate
CID 91724016
decyl 3,5-diaminobenzoate
CID 22501528
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
4-bromobutyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 20658701
dodecyl 3,5-diamino-4-(2-methylbutan-2-yl)benzoate
CID 20514795

Frequently Asked Questions

What is the IUPAC name of heptyl 3,5-ditert-butyl-4-nitrosobenzoate?
The IUPAC name of heptyl 3,5-ditert-butyl-4-nitrosobenzoate (CID 166942407) is heptyl 3,5-ditert-butyl-4-nitrosobenzoate.
What is the SMILES notation for heptyl 3,5-ditert-butyl-4-nitrosobenzoate?
The canonical SMILES for heptyl 3,5-ditert-butyl-4-nitrosobenzoate is CCCCCCCOC(=O)c1cc(C(C)(C)C)c(N=O)c(C(C)(C)C)c1.
What is the InChIKey of heptyl 3,5-ditert-butyl-4-nitrosobenzoate?
The InChIKey is MPIKMDILPHNYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-8-9-10-11-12-13-26-20(24)16-14-17(21(2,3)4)19(23-25)18(15-16)22(5,6)7/h14-15H,8-13H2,1-7H3.
What are the key properties of heptyl 3,5-ditert-butyl-4-nitrosobenzoate?
heptyl 3,5-ditert-butyl-4-nitrosobenzoate has a molecular weight of 361.53 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3,5-ditert-butyl-4-nitrosobenzoate is sourced from PubChem (CID 166942407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).