dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate

C37H68N2O4 — CID 66596845

IUPACdodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCCCCCCCC(C)OC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C37H68N2O4/c1-7-8-9-10-11-15-18-21-24-31(2)42-32(40)25-28-39-33(41)36(29-34(3,4)38-35(5,6)30-36)43-37(39)26-22-19-16-13-12-14-17-20-23-27-37/h31,38H,7-30H2,1-6H3
InChIKeyPCYDIDDIOMYYBU-UHFFFAOYSA-N
MW604.96 g/mol
LogP9.38
Rot. Bonds13

About dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate

dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate (PubChem CID 66596845) has the molecular formula C37H68N2O4 and a molecular weight of 604.96 g/mol. Its IUPAC name is dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate.

Molecular Properties

Compound Namedodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
PubChem CID66596845
Molecular FormulaC37H68N2O4
Molecular Weight604.96 g/mol
Exact Mass604.52
IUPAC Namedodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
SMILESCCCCCCCCCCC(C)OC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2
InChIInChI=1S/C37H68N2O4/c1-7-8-9-10-11-15-18-21-24-31(2)42-32(40)25-28-39-33(41)36(29-34(3,4)38-35(5,6)30-36)43-37(39)26-22-19-16-13-12-14-17-20-23-27-37/h31,38H,7-30H2,1-6H3
InChIKeyPCYDIDDIOMYYBU-UHFFFAOYSA-N
XLogP9.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tetradecan-3-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 67436620
14-butyl-9,9,11,11-tetramethyl-6-oxa-10,14-diazadispiro[4.1.57.25]tetradecan-13-one
CID 151784181
dodecyl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-20-azadispiro[5.1.118.26]henicosan-20-yl)propanoate;2,2,4,6,6-pentamethylpiperidine
CID 91214108
tetradecyl 2-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate
CID 68565645
dodecyl 3-(3-methoxy-2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate;3-methoxy-2,2,4,4-tetramethyl-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-21-one
CID 91129285
2-ethyl-4-hexyl-2,7,7,9,9-pentamethyl-1-oxa-4,8-diazaspiro[4.5]decan-3-one
CID 151693263
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
octatriacontan-2-yl dodecanoate
CID 174214599
dioctan-2-yl pentanedioate
CID 71404705

Frequently Asked Questions

What is the IUPAC name of dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The IUPAC name of dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate (CID 66596845) is dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate.
What is the SMILES notation for dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The canonical SMILES for dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate is CCCCCCCCCCC(C)OC(=O)CCN1C(=O)C2(CC(C)(C)NC(C)(C)C2)OC12CCCCCCCCCCC2.
What is the InChIKey of dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
The InChIKey is PCYDIDDIOMYYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68N2O4/c1-7-8-9-10-11-15-18-21-24-31(2)42-32(40)25-28-39-33(41)36(29-34(3,4)38-35(5,6)30-36)43-37(39)26-22-19-16-13-12-14-17-20-23-27-37/h31,38H,7-30H2,1-6H3.
What are the key properties of dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate?
dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate has a molecular weight of 604.96 g/mol, XLogP of 9.38, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dodecan-2-yl 3-(2,2,4,4-tetramethyl-21-oxo-7-oxa-3,20-diazadispiro[5.1.118.26]henicosan-20-yl)propanoate is sourced from PubChem (CID 66596845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).