(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate

C29H39NO4 — CID 145238057

IUPAC(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)OCC3COC4(CC(C)(C)NC(C)(C)C4)OC3)cc2)cc1
InChIInChI=1S/C29H39NO4/c1-6-7-21-8-10-23(11-9-21)24-12-14-25(15-13-24)26(31)32-16-22-17-33-29(34-18-22)19-27(2,3)30-28(4,5)20-29/h8-15,22,30H,6-7,16-20H2,1-5H3
InChIKeyKRSJGCNXQHRIIN-UHFFFAOYSA-N
MW465.63 g/mol
LogP5.76
Rot. Bonds6

About (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate

(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate (PubChem CID 145238057) has the molecular formula C29H39NO4 and a molecular weight of 465.63 g/mol. Its IUPAC name is (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate
PubChem CID145238057
Molecular FormulaC29H39NO4
Molecular Weight465.63 g/mol
Exact Mass465.29
IUPAC Name(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2ccc(C(=O)OCC3COC4(CC(C)(C)NC(C)(C)C4)OC3)cc2)cc1
InChIInChI=1S/C29H39NO4/c1-6-7-21-8-10-23(11-9-21)24-12-14-25(15-13-24)26(31)32-16-22-17-33-29(34-18-22)19-27(2,3)30-28(4,5)20-29/h8-15,22,30H,6-7,16-20H2,1-5H3
InChIKeyKRSJGCNXQHRIIN-UHFFFAOYSA-N
XLogP5.76
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(7,9,9-trimethyl-1,4-dioxa-8-azaspiro[4.5]decan-7-yl)methyl]benzoate
CID 132565858
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
CID 163607935
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(2-methyloxiran-2-yl)methyl 4-pentylbenzoate
CID 101305266
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
(2-methyloxiran-2-yl)methyl 4-decylbenzoate
CID 101305281
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
cyclopropyl-[4-(4-propylphenyl)phenyl]methanone
CID 145118080
(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439

Frequently Asked Questions

What is the IUPAC name of (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate?
The IUPAC name of (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate (CID 145238057) is (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate.
What is the SMILES notation for (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate?
The canonical SMILES for (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate is CCCc1ccc(-c2ccc(C(=O)OCC3COC4(CC(C)(C)NC(C)(C)C4)OC3)cc2)cc1.
What is the InChIKey of (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate?
The InChIKey is KRSJGCNXQHRIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39NO4/c1-6-7-21-8-10-23(11-9-21)24-12-14-25(15-13-24)26(31)32-16-22-17-33-29(34-18-22)19-27(2,3)30-28(4,5)20-29/h8-15,22,30H,6-7,16-20H2,1-5H3.
What are the key properties of (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate?
(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate has a molecular weight of 465.63 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methyl 4-(4-propylphenyl)benzoate is sourced from PubChem (CID 145238057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).