N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide

C27H43NO5 — CID 68771810

IUPACN,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide
SMILESCCCCCCN(CCCCCC)C(=O)CC1CC(O)CC2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C27H43NO5/c1-3-5-7-9-17-28(18-10-8-6-4-2)25(31)20-24-19-23(30)21-27(32-24)16-15-26(33-27)13-11-22(29)12-14-26/h11-14,23-24,30H,3-10,15-21H2,1-2H3
InChIKeyCEMCRRRLXKGVAK-UHFFFAOYSA-N
MW461.64 g/mol
LogP4.85
Rot. Bonds12

About N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide

N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide (PubChem CID 68771810) has the molecular formula C27H43NO5 and a molecular weight of 461.64 g/mol. Its IUPAC name is N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide.

Molecular Properties

Compound NameN,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide
PubChem CID68771810
Molecular FormulaC27H43NO5
Molecular Weight461.64 g/mol
Exact Mass461.31
IUPAC NameN,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide
SMILESCCCCCCN(CCCCCC)C(=O)CC1CC(O)CC2(CCC3(C=CC(=O)C=C3)O2)O1
InChIInChI=1S/C27H43NO5/c1-3-5-7-9-17-28(18-10-8-6-4-2)25(31)20-24-19-23(30)21-27(32-24)16-15-26(33-27)13-11-22(29)12-14-26/h11-14,23-24,30H,3-10,15-21H2,1-2H3
InChIKeyCEMCRRRLXKGVAK-UHFFFAOYSA-N
XLogP4.85
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.64
LogP ≤ 54.85
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

(2R,4R,6S)-2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 44613556
2-hydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 74333690
octadecyl 2-[(2R,4R,6S)-2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 44587279
(2R,6S)-2-hydroxy-4-(2-oxopropyl)-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-11-one
CID 135009262
decyl 2-[(6S)-2-acetyloxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl]acetate
CID 25259398
2,9-dihydroxy-4-tridecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
CID 163017161
(2R,4R,6R,8R,9R)-2,9-dihydroxy-4-undecyl-5,7-dioxadispiro[5.1.58.26]pentadec-12-en-11-one
CID 163067484
[(8R,10S)-3,15-dioxo-7,9,11-trioxatetraspiro[5.1.1.1.512.210.38.26]tetracosa-1,4,13,16-tetraen-21-yl] tetradecanoate
CID 25034405
(3S,5S)-3-phenacyl-4,6-dioxadispiro[4.1.57.25]tetradeca-8,11-dien-10-one
CID 166440454
2-hydroxy-N,N-di(tetradecyl)acetamide;dihydrate
CID 87317133
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367

Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide?
The IUPAC name of N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide (CID 68771810) is N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide.
What is the SMILES notation for N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide?
The canonical SMILES for N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide is CCCCCCN(CCCCCC)C(=O)CC1CC(O)CC2(CCC3(C=CC(=O)C=C3)O2)O1.
What is the InChIKey of N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide?
The InChIKey is CEMCRRRLXKGVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H43NO5/c1-3-5-7-9-17-28(18-10-8-6-4-2)25(31)20-24-19-23(30)21-27(32-24)16-15-26(33-27)13-11-22(29)12-14-26/h11-14,23-24,30H,3-10,15-21H2,1-2H3.
What are the key properties of N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide?
N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide has a molecular weight of 461.64 g/mol, XLogP of 4.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-2-(2-hydroxy-11-oxo-5,7-dioxadispiro[5.1.58.26]pentadeca-9,12-dien-4-yl)acetamide is sourced from PubChem (CID 68771810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).