(6S)-6-(methylamino)-2,7-dioxooctanal

C9H15NO3 — CID 135189786

IUPAC(6S)-6-(methylamino)-2,7-dioxooctanal
SMILESCN[C@@H](CCCC(=O)C=O)C(C)=O
InChIInChI=1S/C9H15NO3/c1-7(12)9(10-2)5-3-4-8(13)6-11/h6,9-10H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyDTGFPWUTDPLHDK-VIFPVBQESA-N
MW185.22 g/mol
LogP0.10
Rot. Bonds7

About (6S)-6-(methylamino)-2,7-dioxooctanal

(6S)-6-(methylamino)-2,7-dioxooctanal (PubChem CID 135189786) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is (6S)-6-(methylamino)-2,7-dioxooctanal.

Molecular Properties

Compound Name(6S)-6-(methylamino)-2,7-dioxooctanal
PubChem CID135189786
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name(6S)-6-(methylamino)-2,7-dioxooctanal
SMILESCN[C@@H](CCCC(=O)C=O)C(C)=O
InChIInChI=1S/C9H15NO3/c1-7(12)9(10-2)5-3-4-8(13)6-11/h6,9-10H,3-5H2,1-2H3/t9-/m0/s1
InChIKeyDTGFPWUTDPLHDK-VIFPVBQESA-N
XLogP0.10
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-6-amino-3-(methylamino)hexan-2-one
CID 59098893
3-(methylamino)nonan-2-one
CID 21024660
(3R)-3,7-bis(methylamino)heptan-2-one
CID 91227284
7-amino-3-(methylamino)heptan-2-one;ethane
CID 153401274
CID 171042672
CID 171042672
(3S)-5-hydroxy-3-(methylamino)pentan-2-one
CID 59960243
6-hydroxy-3-(methylamino)hept-6-en-2-one
CID 58339043
N-[5-(methylamino)-6-oxoheptyl]acetamide
CID 72531046
(5S)-1-diazo-5-(methylamino)heptane-2,6-dione
CID 90984124
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
(3S)-3-(methylamino)-5-sulfanylpentan-2-one
CID 88948174
7-(2,2-dimethylpropylamino)-3-(methylamino)heptan-2-one
CID 131998735

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(methylamino)-2,7-dioxooctanal?
The IUPAC name of (6S)-6-(methylamino)-2,7-dioxooctanal (CID 135189786) is (6S)-6-(methylamino)-2,7-dioxooctanal.
What is the SMILES notation for (6S)-6-(methylamino)-2,7-dioxooctanal?
The canonical SMILES for (6S)-6-(methylamino)-2,7-dioxooctanal is CN[C@@H](CCCC(=O)C=O)C(C)=O.
What is the InChIKey of (6S)-6-(methylamino)-2,7-dioxooctanal?
The InChIKey is DTGFPWUTDPLHDK-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15NO3/c1-7(12)9(10-2)5-3-4-8(13)6-11/h6,9-10H,3-5H2,1-2H3/t9-/m0/s1.
What are the key properties of (6S)-6-(methylamino)-2,7-dioxooctanal?
(6S)-6-(methylamino)-2,7-dioxooctanal has a molecular weight of 185.22 g/mol, XLogP of 0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(methylamino)-2,7-dioxooctanal is sourced from PubChem (CID 135189786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).