2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal

C14H27NO3 — CID 114953397

IUPAC2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal
SMILESCCCC(C)(C=O)CN(C)CC1(O)CCOCC1
InChIInChI=1S/C14H27NO3/c1-4-5-13(2,12-16)10-15(3)11-14(17)6-8-18-9-7-14/h12,17H,4-11H2,1-3H3
InChIKeyVHWFWDIRCVBLOI-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.47
Rot. Bonds7

About 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal

2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal (PubChem CID 114953397) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal.

Molecular Properties

Compound Name2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal
PubChem CID114953397
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal
SMILESCCCC(C)(C=O)CN(C)CC1(O)CCOCC1
InChIInChI=1S/C14H27NO3/c1-4-5-13(2,12-16)10-15(3)11-14(17)6-8-18-9-7-14/h12,17H,4-11H2,1-3H3
InChIKeyVHWFWDIRCVBLOI-UHFFFAOYSA-N
XLogP1.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal?
The IUPAC name of 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal (CID 114953397) is 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal.
What is the SMILES notation for 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal?
The canonical SMILES for 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal is CCCC(C)(C=O)CN(C)CC1(O)CCOCC1.
What is the InChIKey of 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal?
The InChIKey is VHWFWDIRCVBLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-4-5-13(2,12-16)10-15(3)11-14(17)6-8-18-9-7-14/h12,17H,4-11H2,1-3H3.
What are the key properties of 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal?
2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal has a molecular weight of 257.37 g/mol, XLogP of 1.47, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-hydroxyoxan-4-yl)methyl-methylamino]methyl]-2-methylpentanal is sourced from PubChem (CID 114953397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).