butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol

C33H61NO4S — CID 143965079

IUPACbutylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol
SMILESC=C(/C=C(\C)NC(=O)C(C)(C)SC1CCOCC1)C(C)(C)CCC.CCCCC1CCC1.OC1CCCCO1
InChIInChI=1S/C20H35NO2S.C8H16.C5H10O2/c1-8-11-19(4,5)15(2)14-16(3)21-18(22)20(6,7)24-17-9-12-23-13-10-17;1-2-3-5-8-6-4-7-8;6-5-3-1-2-4-7-5/h14,17H,2,8-13H2,1,3-7H3,(H,21,22);8H,2-7H2,1H3;5-6H,1-4H2/b16-14+;;
InChIKeyDHLCPJVTBRASFV-UPONXUSQSA-N
MW567.92 g/mol
LogP8.56
Rot. Bonds11

About butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol

butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol (PubChem CID 143965079) has the molecular formula C33H61NO4S and a molecular weight of 567.92 g/mol. Its IUPAC name is butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol.

Molecular Properties

Compound Namebutylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol
PubChem CID143965079
Molecular FormulaC33H61NO4S
Molecular Weight567.92 g/mol
Exact Mass567.43
IUPAC Namebutylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol
SMILESC=C(/C=C(\C)NC(=O)C(C)(C)SC1CCOCC1)C(C)(C)CCC.CCCCC1CCC1.OC1CCCCO1
InChIInChI=1S/C20H35NO2S.C8H16.C5H10O2/c1-8-11-19(4,5)15(2)14-16(3)21-18(22)20(6,7)24-17-9-12-23-13-10-17;1-2-3-5-8-6-4-7-8;6-5-3-1-2-4-7-5/h14,17H,2,8-13H2,1,3-7H3,(H,21,22);8H,2-7H2,1H3;5-6H,1-4H2/b16-14+;;
InChIKeyDHLCPJVTBRASFV-UPONXUSQSA-N
XLogP8.56
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.92
LogP ≤ 58.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol with MolForge

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Related Compounds

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
2-methyl-2-(oxan-4-ylsulfanyl)propanehydrazide
CID 163881817
heptylcyclohexane;propan-2-one
CID 143570854
3-chloro-N-(3-cyclopentylpropyl)-2,2-dimethylpropanamide
CID 106009639
carbonyl dichloride;pentylcyclohexane
CID 19977556
butane;butylcyclohexane;pentan-2-one
CID 142809149
butylcyclohexane;N-methylmethanamine
CID 174941558
CID 171376493
CID 171376493
1-butyl-4-(2-cyclopentylethyl)cyclohexane
CID 157379859
2-butyloxolane;pentylcyclopentane
CID 143579314
N-(oxan-2-yloxy)hexanamide
CID 142707517
N-[1-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 136617395

Frequently Asked Questions

What is the IUPAC name of butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol?
The IUPAC name of butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol (CID 143965079) is butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol.
What is the SMILES notation for butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol?
The canonical SMILES for butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol is C=C(/C=C(\C)NC(=O)C(C)(C)SC1CCOCC1)C(C)(C)CCC.CCCCC1CCC1.OC1CCCCO1.
What is the InChIKey of butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol?
The InChIKey is DHLCPJVTBRASFV-UPONXUSQSA-N. The full InChI is InChI=1S/C20H35NO2S.C8H16.C5H10O2/c1-8-11-19(4,5)15(2)14-16(3)21-18(22)20(6,7)24-17-9-12-23-13-10-17;1-2-3-5-8-6-4-7-8;6-5-3-1-2-4-7-5/h14,17H,2,8-13H2,1,3-7H3,(H,21,22);8H,2-7H2,1H3;5-6H,1-4H2/b16-14+;;.
What are the key properties of butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol?
butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol has a molecular weight of 567.92 g/mol, XLogP of 8.56, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol is sourced from PubChem (CID 143965079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).