(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal

C14H27NO2 — CID 143906639

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal
SMILESC=CCCCCC[C@@H](C=O)NCOC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-5-6-7-8-9-10-13(11-16)15-12-17-14(2,3)4/h5,11,13,15H,1,6-10,12H2,2-4H3/t13-/m0/s1
InChIKeyKWQAPUKOFRDUKS-ZDUSSCGKSA-N
MW241.37 g/mol
LogP3.05
Rot. Bonds10

About (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal

(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal (PubChem CID 143906639) has the molecular formula C14H27NO2 and a molecular weight of 241.37 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal
PubChem CID143906639
Molecular FormulaC14H27NO2
Molecular Weight241.37 g/mol
Exact Mass241.20
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal
SMILESC=CCCCCC[C@@H](C=O)NCOC(C)(C)C
InChIInChI=1S/C14H27NO2/c1-5-6-7-8-9-10-13(11-16)15-12-17-14(2,3)4/h5,11,13,15H,1,6-10,12H2,2-4H3/t13-/m0/s1
InChIKeyKWQAPUKOFRDUKS-ZDUSSCGKSA-N
XLogP3.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.37
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methylpropan-2-yl)oxy]non-8-en-2-ol
CID 107012250
2-ethoxy-N-ethyl-2-methyldec-9-en-3-amine
CID 107009714
1-ethoxy-N-ethylnon-8-en-2-amine
CID 107009273
2-methylundec-10-enal
CID 547085
2-(methoxymethyl)non-8-enoic acid
CID 90389869
11-(triethoxymethyl)nonadec-1-ene
CID 150184812
methyl (2S)-2-tert-butylnon-8-enoate
CID 160706565
6-[(2-methylpropan-2-yl)oxymethyl]oct-1-ene
CID 176971023
5-non-8-enyltetradec-13-enal
CID 155605589
15,16,16-trimethylheptadec-1-ene
CID 174505406
2-propyldodec-11-enal
CID 142653916
2-methylpropyl 2-oct-7-enyldec-9-enoate
CID 177270214

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal (CID 143906639) is (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal is C=CCCCCC[C@@H](C=O)NCOC(C)(C)C.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal?
The InChIKey is KWQAPUKOFRDUKS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27NO2/c1-5-6-7-8-9-10-13(11-16)15-12-17-14(2,3)4/h5,11,13,15H,1,6-10,12H2,2-4H3/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal?
(2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal has a molecular weight of 241.37 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxymethylamino]non-8-enal is sourced from PubChem (CID 143906639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).