N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide

C22H39NO5S — CID 143964882

IUPACN-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
SMILESC=C(/C=C(\OCCC)C(C)(C)COCCO)NC(=O)C(C)(C)SC1CCOCC1
InChIInChI=1S/C22H39NO5S/c1-7-11-28-19(21(3,4)16-27-14-10-24)15-17(2)23-20(25)22(5,6)29-18-8-12-26-13-9-18/h15,18,24H,2,7-14,16H2,1,3-6H3,(H,23,25)/b19-15-
InChIKeyDSGYKOVETNIGJM-CYVLTUHYSA-N
MW429.62 g/mol
LogP3.65
Rot. Bonds13

About N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide

N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide (PubChem CID 143964882) has the molecular formula C22H39NO5S and a molecular weight of 429.62 g/mol. Its IUPAC name is N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
PubChem CID143964882
Molecular FormulaC22H39NO5S
Molecular Weight429.62 g/mol
Exact Mass429.25
IUPAC NameN-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
SMILESC=C(/C=C(\OCCC)C(C)(C)COCCO)NC(=O)C(C)(C)SC1CCOCC1
InChIInChI=1S/C22H39NO5S/c1-7-11-28-19(21(3,4)16-27-14-10-24)15-17(2)23-20(25)22(5,6)29-18-8-12-26-13-9-18/h15,18,24H,2,7-14,16H2,1,3-6H3,(H,23,25)/b19-15-
InChIKeyDSGYKOVETNIGJM-CYVLTUHYSA-N
XLogP3.65
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(oxan-4-ylsulfanyl)propanehydrazide
CID 163881817
butylcyclobutane;N-[(E)-5,5-dimethyl-4-methylideneoct-2-en-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide;oxan-2-ol
CID 143965079
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
tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane
CID 167602576
propyl N-(oxan-4-yl)carbamate
CID 89062839
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
2-methyl-2-[5-[[2-methyl-2-(oxan-4-ylsulfanyl)propanoyl]amino]-1,2-oxazol-3-yl]propanamide
CID 143964708
N,2,2-trimethyl-3-(oxan-4-ylmethylamino)propanamide
CID 115749017
2,2-dimethyl-3-propoxy-N-propylpropanamide
CID 164771846
methyl 2-(oxan-4-ylsulfanyl)hexanoate
CID 115766569
N-[1-ethyl-5-(4-hydroxyphenyl)-1,2,4-triazol-3-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide
CID 136617395
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 126480541

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The IUPAC name of N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide (CID 143964882) is N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide.
What is the SMILES notation for N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The canonical SMILES for N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide is C=C(/C=C(\OCCC)C(C)(C)COCCO)NC(=O)C(C)(C)SC1CCOCC1.
What is the InChIKey of N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
The InChIKey is DSGYKOVETNIGJM-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H39NO5S/c1-7-11-28-19(21(3,4)16-27-14-10-24)15-17(2)23-20(25)22(5,6)29-18-8-12-26-13-9-18/h15,18,24H,2,7-14,16H2,1,3-6H3,(H,23,25)/b19-15-.
What are the key properties of N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide?
N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide has a molecular weight of 429.62 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-6-(2-hydroxyethoxy)-5,5-dimethyl-4-propoxyhexa-1,3-dien-2-yl]-2-methyl-2-(oxan-4-ylsulfanyl)propanamide is sourced from PubChem (CID 143964882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).