N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane

C24H47NO5 — CID 142428413

IUPACN-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane
SMILESC=C1C[C@@](CC)(OC)OC(C)C1C.CC1(C)CCC(CNC=O)OC1.CCCOC
InChIInChI=1S/C11H20O2.C9H17NO2.C4H10O/c1-6-11(12-5)7-8(2)9(3)10(4)13-11;1-9(2)4-3-8(12-6-9)5-10-7-11;1-3-4-5-2/h9-10H,2,6-7H2,1,3-5H3;7-8H,3-6H2,1-2H3,(H,10,11);3-4H2,1-2H3/t9?,10?,11-;;/m0../s1
InChIKeyRGNNIFJTBFBTGT-MVJZERPBSA-N
MW429.64 g/mol
LogP4.72
Rot. Bonds7

About N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane

N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane (PubChem CID 142428413) has the molecular formula C24H47NO5 and a molecular weight of 429.64 g/mol. Its IUPAC name is N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane.

Molecular Properties

Compound NameN-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane
PubChem CID142428413
Molecular FormulaC24H47NO5
Molecular Weight429.64 g/mol
Exact Mass429.35
IUPAC NameN-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane
SMILESC=C1C[C@@](CC)(OC)OC(C)C1C.CC1(C)CCC(CNC=O)OC1.CCCOC
InChIInChI=1S/C11H20O2.C9H17NO2.C4H10O/c1-6-11(12-5)7-8(2)9(3)10(4)13-11;1-9(2)4-3-8(12-6-9)5-10-7-11;1-3-4-5-2/h9-10H,2,6-7H2,1,3-5H3;7-8H,3-6H2,1-2H3,(H,10,11);3-4H2,1-2H3/t9?,10?,11-;;/m0../s1
InChIKeyRGNNIFJTBFBTGT-MVJZERPBSA-N
XLogP4.72
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetaldehyde;propyl acetate
CID 142428403
N-[(5,5-dimethyl-4-oxooxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane
CID 142428418
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide;1-methoxypropane
CID 142428425
N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
CID 144518496
N-[(5,5-dimethyloxan-2-yl)methyl]-2-[(2R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
CID 142428409

Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane?
The IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane (CID 142428413) is N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane.
What is the SMILES notation for N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane?
The canonical SMILES for N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane is C=C1C[C@@](CC)(OC)OC(C)C1C.CC1(C)CCC(CNC=O)OC1.CCCOC.
What is the InChIKey of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane?
The InChIKey is RGNNIFJTBFBTGT-MVJZERPBSA-N. The full InChI is InChI=1S/C11H20O2.C9H17NO2.C4H10O/c1-6-11(12-5)7-8(2)9(3)10(4)13-11;1-9(2)4-3-8(12-6-9)5-10-7-11;1-3-4-5-2/h9-10H,2,6-7H2,1,3-5H3;7-8H,3-6H2,1-2H3,(H,10,11);3-4H2,1-2H3/t9?,10?,11-;;/m0../s1.
What are the key properties of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane?
N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane has a molecular weight of 429.64 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane is sourced from PubChem (CID 142428413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).