hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate

C20H29NO4 — CID 22973680

IUPAChexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
SMILESCCCCCCOC(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C20H29NO4/c1-2-3-4-5-14-23-19(22)17-6-8-18(9-7-17)21-12-10-20(11-13-21)24-15-16-25-20/h6-9H,2-5,10-16H2,1H3
InChIKeyLUPYVKRJLIZRPJ-UHFFFAOYSA-N
MW347.46 g/mol
LogP3.77
Rot. Bonds7

About hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate

hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate (PubChem CID 22973680) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate.

Molecular Properties

Compound Namehexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
PubChem CID22973680
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Namehexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate
SMILESCCCCCCOC(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C20H29NO4/c1-2-3-4-5-14-23-19(22)17-6-8-18(9-7-17)21-12-10-20(11-13-21)24-15-16-25-20/h6-9H,2-5,10-16H2,1H3
InChIKeyLUPYVKRJLIZRPJ-UHFFFAOYSA-N
XLogP3.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-[[4-[(4-piperidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 157055186
pentyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 168747292
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
butyl 4-(4-ethylpiperidin-1-yl)benzoate
CID 156711589
butyl 4-[[4-[(4-pyrrolidin-1-ylphenyl)diazenyl]phenyl]diazenyl]benzoate
CID 129101711
butyl 4-piperazin-1-ylbenzoate;ethyl 4-piperazin-1-ylbenzoate
CID 158696483
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
butyl 4-(4-piperidin-1-ylphenyl)sulfonylbenzoate
CID 21178229
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
triacontyl 4-methylbenzoate
CID 151561667
tetradecyl 4-aminobenzoate
CID 66970570

Frequently Asked Questions

What is the IUPAC name of hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate?
The IUPAC name of hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate (CID 22973680) is hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate.
What is the SMILES notation for hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate?
The canonical SMILES for hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate is CCCCCCOC(=O)c1ccc(N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate?
The InChIKey is LUPYVKRJLIZRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-2-3-4-5-14-23-19(22)17-6-8-18(9-7-17)21-12-10-20(11-13-21)24-15-16-25-20/h6-9H,2-5,10-16H2,1H3.
What are the key properties of hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate?
hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate has a molecular weight of 347.46 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)benzoate is sourced from PubChem (CID 22973680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).