N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide

C28H49NO4S — CID 143965069

IUPACN-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
SMILESC=C(/C=C(\CCCC)NC(=O)C(C)(C)SC1CCOCC1)C(C)(C)C(CC)OC1CCCCO1
InChIInChI=1S/C28H49NO4S/c1-8-10-13-22(29-26(30)28(6,7)34-23-15-18-31-19-16-23)20-21(3)27(4,5)24(9-2)33-25-14-11-12-17-32-25/h20,23-25H,3,8-19H2,1-2,4-7H3,(H,29,30)/b22-20+
InChIKeyNKRBISAUANTTSO-LSDHQDQOSA-N
MW495.77 g/mol
LogP6.77
Rot. Bonds13

About N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide

N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide (PubChem CID 143965069) has the molecular formula C28H49NO4S and a molecular weight of 495.77 g/mol. Its IUPAC name is N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
PubChem CID143965069
Molecular FormulaC28H49NO4S
Molecular Weight495.77 g/mol
Exact Mass495.34
IUPAC NameN-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
SMILESC=C(/C=C(\CCCC)NC(=O)C(C)(C)SC1CCOCC1)C(C)(C)C(CC)OC1CCCCO1
InChIInChI=1S/C28H49NO4S/c1-8-10-13-22(29-26(30)28(6,7)34-23-15-18-31-19-16-23)20-21(3)27(4,5)24(9-2)33-25-14-11-12-17-32-25/h20,23-25H,3,8-19H2,1-2,4-7H3,(H,29,30)/b22-20+
InChIKeyNKRBISAUANTTSO-LSDHQDQOSA-N
XLogP6.77
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.77
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol
CID 143965079
2-methyl-2-(oxan-4-ylsulfanyl)propanehydrazide
CID 163881817
N-(oxan-2-yloxy)hexanamide
CID 142707517
2-[(2R)-oxan-2-yl]oxyhexanoic acid
CID 101196631
(5S)-7-hydroxy-4,4-dimethyl-5-(oxan-2-yloxy)heptan-3-one
CID 57239627
N-[3-(3-hydroxy-2-methylpentan-2-yl)-2-methyl-1,2-oxazol-2-ium-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 91418330
(5R)-5-(oxan-2-yloxy)undec-1-en-3-ol
CID 11832481
2-hept-1-en-3-yloxyoxane
CID 20796050
2-(4,4-dimethyloct-1-en-3-yloxy)oxane
CID 139643960
(E,2R,3S)-3,6-bis(oxan-2-yloxy)hex-4-en-2-ol
CID 10913620
2-[(3R)-octan-3-yl]oxyoxane
CID 145000966
2-oct-1-en-3-yloxyoxane
CID 10727282

Frequently Asked Questions

What is the IUPAC name of N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The IUPAC name of N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide (CID 143965069) is N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide.
What is the SMILES notation for N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The canonical SMILES for N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide is C=C(/C=C(\CCCC)NC(=O)C(C)(C)SC1CCOCC1)C(C)(C)C(CC)OC1CCCCO1.
What is the InChIKey of N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The InChIKey is NKRBISAUANTTSO-LSDHQDQOSA-N. The full InChI is InChI=1S/C28H49NO4S/c1-8-10-13-22(29-26(30)28(6,7)34-23-15-18-31-19-16-23)20-21(3)27(4,5)24(9-2)33-25-14-11-12-17-32-25/h20,23-25H,3,8-19H2,1-2,4-7H3,(H,29,30)/b22-20+.
What are the key properties of N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide has a molecular weight of 495.77 g/mol, XLogP of 6.77, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-8,8-dimethyl-7-methylidene-9-(oxan-2-yloxy)undec-5-en-5-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide is sourced from PubChem (CID 143965069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).