ethane;methanamine;(3S)-3-methyl-2-oxoheptanal

C11H25NO2 — CID 143358738

IUPACethane;methanamine;(3S)-3-methyl-2-oxoheptanal
SMILESCC.CCCC[C@H](C)C(=O)C=O.CN
InChIInChI=1S/C8H14O2.C2H6.CH5N/c1-3-4-5-7(2)8(10)6-9;2*1-2/h6-7H,3-5H2,1-2H3;1-2H3;2H2,1H3/t7-;;/m0../s1
InChIKeyYMSWJTJTESTQQA-KLXURFKVSA-N
MW203.33 g/mol
LogP2.18
Rot. Bonds5

About ethane;methanamine;(3S)-3-methyl-2-oxoheptanal

ethane;methanamine;(3S)-3-methyl-2-oxoheptanal (PubChem CID 143358738) has the molecular formula C11H25NO2 and a molecular weight of 203.33 g/mol. Its IUPAC name is ethane;methanamine;(3S)-3-methyl-2-oxoheptanal.

Molecular Properties

Compound Nameethane;methanamine;(3S)-3-methyl-2-oxoheptanal
PubChem CID143358738
Molecular FormulaC11H25NO2
Molecular Weight203.33 g/mol
Exact Mass203.19
IUPAC Nameethane;methanamine;(3S)-3-methyl-2-oxoheptanal
SMILESCC.CCCC[C@H](C)C(=O)C=O.CN
InChIInChI=1S/C8H14O2.C2H6.CH5N/c1-3-4-5-7(2)8(10)6-9;2*1-2/h6-7H,3-5H2,1-2H3;1-2H3;2H2,1H3/t7-;;/m0../s1
InChIKeyYMSWJTJTESTQQA-KLXURFKVSA-N
XLogP2.18
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylhexanamide
CID 2828737
ethyl 2-methylhexanoate
CID 12714009
4-methylnon-1-en-3-one
CID 24974485
2-methylheptanamide;2-methylhexanamide
CID 160718848
(2R)-2-methylhexanoate
CID 6999857
propyl 2-methylhexanoate
CID 15464658
N-(1,2-dioxohept-6-yn-3-yl)-2-methylhexanamide
CID 143315078
bis(2-methylhexanethioate);nickel(2+)
CID 21499168
calcium;hydride;2-methylhexanoic acid
CID 173227921
copper bis(2-methylhexanoate)
CID 19768945
propanoyl 2-methylhexanoate
CID 123237925
sulfanylmethyl 2-methylhexanoate
CID 90235520

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;(3S)-3-methyl-2-oxoheptanal?
The IUPAC name of ethane;methanamine;(3S)-3-methyl-2-oxoheptanal (CID 143358738) is ethane;methanamine;(3S)-3-methyl-2-oxoheptanal.
What is the SMILES notation for ethane;methanamine;(3S)-3-methyl-2-oxoheptanal?
The canonical SMILES for ethane;methanamine;(3S)-3-methyl-2-oxoheptanal is CC.CCCC[C@H](C)C(=O)C=O.CN.
What is the InChIKey of ethane;methanamine;(3S)-3-methyl-2-oxoheptanal?
The InChIKey is YMSWJTJTESTQQA-KLXURFKVSA-N. The full InChI is InChI=1S/C8H14O2.C2H6.CH5N/c1-3-4-5-7(2)8(10)6-9;2*1-2/h6-7H,3-5H2,1-2H3;1-2H3;2H2,1H3/t7-;;/m0../s1.
What are the key properties of ethane;methanamine;(3S)-3-methyl-2-oxoheptanal?
ethane;methanamine;(3S)-3-methyl-2-oxoheptanal has a molecular weight of 203.33 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;(3S)-3-methyl-2-oxoheptanal is sourced from PubChem (CID 143358738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).