N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane

C22H45NO4 — CID 144518486

IUPACN-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane
SMILESCC1(C)CCC(CNC=O)OC1.CCC1CC[C@@H](C)[C@@H](C)O1.CCCOC
InChIInChI=1S/C9H17NO2.C9H18O.C4H10O/c1-9(2)4-3-8(12-6-9)5-10-7-11;1-4-9-6-5-7(2)8(3)10-9;1-3-4-5-2/h7-8H,3-6H2,1-2H3,(H,10,11);7-9H,4-6H2,1-3H3;3-4H2,1-2H3/t;7-,8-,9?;/m.1./s1
InChIKeyBDBSEYLDHMTVMC-FWJFWDFRSA-N
MW387.61 g/mol
LogP4.58
Rot. Bonds6

About N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane

N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane (PubChem CID 144518486) has the molecular formula C22H45NO4 and a molecular weight of 387.61 g/mol. Its IUPAC name is N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane.

Molecular Properties

Compound NameN-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane
PubChem CID144518486
Molecular FormulaC22H45NO4
Molecular Weight387.61 g/mol
Exact Mass387.33
IUPAC NameN-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane
SMILESCC1(C)CCC(CNC=O)OC1.CCC1CC[C@@H](C)[C@@H](C)O1.CCCOC
InChIInChI=1S/C9H17NO2.C9H18O.C4H10O/c1-9(2)4-3-8(12-6-9)5-10-7-11;1-4-9-6-5-7(2)8(3)10-9;1-3-4-5-2/h7-8H,3-6H2,1-2H3,(H,10,11);7-9H,4-6H2,1-3H3;3-4H2,1-2H3/t;7-,8-,9?;/m.1./s1
InChIKeyBDBSEYLDHMTVMC-FWJFWDFRSA-N
XLogP4.58
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.61
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane with MolForge

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Launch Full Analysis

Related Compounds

N-[(2R,5S)-6-butyl-2,5-dimethyloxan-3-yl]formamide
CID 134550179
N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
CID 144518496
(4R)-2-ethyl-3,3,4,5,6-pentamethyloxane;N-[(4S)-6-ethyl-2,4,5,5-tetramethyloxan-3-yl]acetamide;methane
CID 160051643
(4R)-2-ethyl-3,3,4,5,6-pentamethyloxane;N-[(4S)-6-ethyl-2,4,5,5-tetramethyloxan-3-yl]acetamide
CID 161916510

Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane?
The IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane (CID 144518486) is N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane.
What is the SMILES notation for N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane?
The canonical SMILES for N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane is CC1(C)CCC(CNC=O)OC1.CCC1CC[C@@H](C)[C@@H](C)O1.CCCOC.
What is the InChIKey of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane?
The InChIKey is BDBSEYLDHMTVMC-FWJFWDFRSA-N. The full InChI is InChI=1S/C9H17NO2.C9H18O.C4H10O/c1-9(2)4-3-8(12-6-9)5-10-7-11;1-4-9-6-5-7(2)8(3)10-9;1-3-4-5-2/h7-8H,3-6H2,1-2H3,(H,10,11);7-9H,4-6H2,1-3H3;3-4H2,1-2H3/t;7-,8-,9?;/m.1./s1.
What are the key properties of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane?
N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane has a molecular weight of 387.61 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane is sourced from PubChem (CID 144518486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).