heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate

C22H35NO3 — CID 57087095

IUPACheptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate
SMILESCCCCCCCOC(=O)CC(N)C(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H35NO3/c1-5-6-7-8-12-15-26-19(24)16-18(23)20(22(2,3)4)21(25)17-13-10-9-11-14-17/h9-11,13-14,18,20H,5-8,12,15-16,23H2,1-4H3
InChIKeyLLYCIANNIBQRRO-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.76
Rot. Bonds11

About heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate

heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate (PubChem CID 57087095) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate.

Molecular Properties

Compound Nameheptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate
PubChem CID57087095
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Nameheptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate
SMILESCCCCCCCOC(=O)CC(N)C(C(=O)c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H35NO3/c1-5-6-7-8-12-15-26-19(24)16-18(23)20(22(2,3)4)21(25)17-13-10-9-11-14-17/h9-11,13-14,18,20H,5-8,12,15-16,23H2,1-4H3
InChIKeyLLYCIANNIBQRRO-UHFFFAOYSA-N
XLogP4.76
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

octyl 3-amino-2-benzoylbutanoate
CID 70159513
hexyl benzoate
CID 23235
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
CID 162308343
CID 162308343
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
hexyl carbamate;2-hydroxy-1,2-diphenylethanone
CID 138541446
octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate
CID 70622951
butyl 2-benzyl-3-oxo-3-phenylpropanoate
CID 66554215

Frequently Asked Questions

What is the IUPAC name of heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate?
The IUPAC name of heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate (CID 57087095) is heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate.
What is the SMILES notation for heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate?
The canonical SMILES for heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate is CCCCCCCOC(=O)CC(N)C(C(=O)c1ccccc1)C(C)(C)C.
What is the InChIKey of heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate?
The InChIKey is LLYCIANNIBQRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-5-6-7-8-12-15-26-19(24)16-18(23)20(22(2,3)4)21(25)17-13-10-9-11-14-17/h9-11,13-14,18,20H,5-8,12,15-16,23H2,1-4H3.
What are the key properties of heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate?
heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate has a molecular weight of 361.53 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 3-amino-4-benzoyl-5,5-dimethylhexanoate is sourced from PubChem (CID 57087095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).