2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane

C27H57NO4 — CID 144518506

IUPAC2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane
SMILESC=C1CC(CC=O)OC(C)C1C.CC.CC.CCCOC.CNCC1CCC(C)(C)CO1
InChIInChI=1S/C10H16O2.C9H19NO.C4H10O.2C2H6/c1-7-6-10(4-5-11)12-9(3)8(7)2;1-9(2)5-4-8(6-10-3)11-7-9;1-3-4-5-2;2*1-2/h5,8-10H,1,4,6H2,2-3H3;8,10H,4-7H2,1-3H3;3-4H2,1-2H3;2*1-2H3
InChIKeyCFUCMMDDBHXIBA-UHFFFAOYSA-N
MW459.76 g/mol
LogP6.45
Rot. Bonds6

About 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane

2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane (PubChem CID 144518506) has the molecular formula C27H57NO4 and a molecular weight of 459.76 g/mol. Its IUPAC name is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane.

Molecular Properties

Compound Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane
PubChem CID144518506
Molecular FormulaC27H57NO4
Molecular Weight459.76 g/mol
Exact Mass459.43
IUPAC Name2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane
SMILESC=C1CC(CC=O)OC(C)C1C.CC.CC.CCCOC.CNCC1CCC(C)(C)CO1
InChIInChI=1S/C10H16O2.C9H19NO.C4H10O.2C2H6/c1-7-6-10(4-5-11)12-9(3)8(7)2;1-9(2)5-4-8(6-10-3)11-7-9;1-3-4-5-2;2*1-2/h5,8-10H,1,4,6H2,2-3H3;8,10H,4-7H2,1-3H3;3-4H2,1-2H3;2*1-2H3
InChIKeyCFUCMMDDBHXIBA-UHFFFAOYSA-N
XLogP6.45
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.76
LogP ≤ 56.45
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
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide
CID 144518502
2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide
CID 156149483
2-[(5R,6R)-5,6-dimethyl-4-methylideneoxan-2-yl]-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide
CID 156149506
2-[(5R)-5,6-dimethyl-4-methylideneoxan-2-yl]-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methoxymethane
CID 156647059
2-(5,6-dimethyl-4-methylideneoxan-2-yl)-N-[(5,5-dimethyloxan-2-yl)methyl]acetamide;methane;propan-1-ol
CID 156647065

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane?
The IUPAC name of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane (CID 144518506) is 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane.
What is the SMILES notation for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane?
The canonical SMILES for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane is C=C1CC(CC=O)OC(C)C1C.CC.CC.CCCOC.CNCC1CCC(C)(C)CO1.
What is the InChIKey of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane?
The InChIKey is CFUCMMDDBHXIBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2.C9H19NO.C4H10O.2C2H6/c1-7-6-10(4-5-11)12-9(3)8(7)2;1-9(2)5-4-8(6-10-3)11-7-9;1-3-4-5-2;2*1-2/h5,8-10H,1,4,6H2,2-3H3;8,10H,4-7H2,1-3H3;3-4H2,1-2H3;2*1-2H3.
What are the key properties of 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane?
2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane has a molecular weight of 459.76 g/mol, XLogP of 6.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-4-methylideneoxan-2-yl)acetaldehyde;1-(5,5-dimethyloxan-2-yl)-N-methylmethanamine;ethane;1-methoxypropane is sourced from PubChem (CID 144518506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).