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

C27H55NO4 — CID 144518481

IUPACN-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
SMILESC=C1CC(CC)OC(C)C1C.CC.CC.CC1(C)CC/C(=C/NC=O)OC1.CCCOC
InChIInChI=1S/C10H18O.C9H15NO2.C4H10O.2C2H6/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;2*1-2/h8-10H,2,5-6H2,1,3-4H3;5,7H,3-4,6H2,1-2H3,(H,10,11);3-4H2,1-2H3;2*1-2H3/b;8-5-;;;
InChIKeyXRKOOULRVAQLBY-RIBMSOFGSA-N
MW457.74 g/mol
LogP7.27
Rot. Bonds5

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

N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane (PubChem CID 144518481) has the molecular formula C27H55NO4 and a molecular weight of 457.74 g/mol. Its IUPAC name is N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane.

Molecular Properties

Compound NameN-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
PubChem CID144518481
Molecular FormulaC27H55NO4
Molecular Weight457.74 g/mol
Exact Mass457.41
IUPAC NameN-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
SMILESC=C1CC(CC)OC(C)C1C.CC.CC.CC1(C)CC/C(=C/NC=O)OC1.CCCOC
InChIInChI=1S/C10H18O.C9H15NO2.C4H10O.2C2H6/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;2*1-2/h8-10H,2,5-6H2,1,3-4H3;5,7H,3-4,6H2,1-2H3,(H,10,11);3-4H2,1-2H3;2*1-2H3/b;8-5-;;;
InChIKeyXRKOOULRVAQLBY-RIBMSOFGSA-N
XLogP7.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.74
LogP ≤ 57.27
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'}

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Related Compounds

N-[(5,5-dimethyloxan-2-yl)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane
CID 144518496

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane?
The IUPAC name of N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane (CID 144518481) is N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane.
What is the SMILES notation for N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane?
The canonical SMILES for N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane is C=C1CC(CC)OC(C)C1C.CC.CC.CC1(C)CC/C(=C/NC=O)OC1.CCCOC.
What is the InChIKey of N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane?
The InChIKey is XRKOOULRVAQLBY-RIBMSOFGSA-N. The full InChI is InChI=1S/C10H18O.C9H15NO2.C4H10O.2C2H6/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;2*1-2/h8-10H,2,5-6H2,1,3-4H3;5,7H,3-4,6H2,1-2H3,(H,10,11);3-4H2,1-2H3;2*1-2H3/b;8-5-;;;.
What are the key properties of N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane?
N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane has a molecular weight of 457.74 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(5,5-dimethyloxan-2-ylidene)methyl]formamide;ethane;6-ethyl-2,3-dimethyl-4-methylideneoxane;1-methoxypropane is sourced from PubChem (CID 144518481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).