N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane

C35H81NO4 — CID 144518496

IUPACN-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
SMILESC=C1CC(CC)OC(C)C1C.CC.CC.CC.CC.CC.CC.CC1(C)CCC(CNC=O)OC1.CCCOC
InChIInChI=1S/C10H18O.C9H17NO2.C4H10O.6C2H6/c1-5-10-6-7(2)8(3)9(4)11-10;1-9(2)4-3-8(12-6-9)5-10-7-11;1-3-4-5-2;6*1-2/h8-10H,2,5-6H2,1,3-4H3;7-8H,3-6H2,1-2H3,(H,10,11);3-4H2,1-2H3;6*1-2H3
InChIKeyNGGYAOIPSKOLFR-UHFFFAOYSA-N
MW580.04 g/mol
LogP10.90
Rot. Bonds6

About N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane

N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane (PubChem CID 144518496) has the molecular formula C35H81NO4 and a molecular weight of 580.04 g/mol. Its IUPAC name is N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane.

Molecular Properties

Compound NameN-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
PubChem CID144518496
Molecular FormulaC35H81NO4
Molecular Weight580.04 g/mol
Exact Mass579.62
IUPAC NameN-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
SMILESC=C1CC(CC)OC(C)C1C.CC.CC.CC.CC.CC.CC.CC1(C)CCC(CNC=O)OC1.CCCOC
InChIInChI=1S/C10H18O.C9H17NO2.C4H10O.6C2H6/c1-5-10-6-7(2)8(3)9(4)11-10;1-9(2)4-3-8(12-6-9)5-10-7-11;1-3-4-5-2;6*1-2/h8-10H,2,5-6H2,1,3-4H3;7-8H,3-6H2,1-2H3,(H,10,11);3-4H2,1-2H3;6*1-2H3
InChIKeyNGGYAOIPSKOLFR-UHFFFAOYSA-N
XLogP10.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.04
LogP ≤ 510.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane with MolForge

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Related Compounds

N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2S)-2-ethyl-2-methoxy-5,6-dimethyl-4-methylideneoxane;1-methoxypropane
CID 142428413
N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
CID 144518481
N-[(5,5-dimethyloxan-2-yl)methyl]formamide;(2R,3R)-6-ethyl-2,3-dimethyloxane;1-methoxypropane
CID 144518486
2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methoxymethane
CID 156647059

Frequently Asked Questions

What is the IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane?
The IUPAC name of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane (CID 144518496) is N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane.
What is the SMILES notation for N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane?
The canonical SMILES for N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane is C=C1CC(CC)OC(C)C1C.CC.CC.CC.CC.CC.CC.CC1(C)CCC(CNC=O)OC1.CCCOC.
What is the InChIKey of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane?
The InChIKey is NGGYAOIPSKOLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O.C9H17NO2.C4H10O.6C2H6/c1-5-10-6-7(2)8(3)9(4)11-10;1-9(2)4-3-8(12-6-9)5-10-7-11;1-3-4-5-2;6*1-2/h8-10H,2,5-6H2,1,3-4H3;7-8H,3-6H2,1-2H3,(H,10,11);3-4H2,1-2H3;6*1-2H3.
What are the key properties of N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane?
N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane has a molecular weight of 580.04 g/mol, XLogP of 10.90, 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;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane is sourced from PubChem (CID 144518496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).