(E,5R)-8-amino-2-imino-5-methyloct-3-enal

C9H16N2O — CID 163633167

IUPAC(E,5R)-8-amino-2-imino-5-methyloct-3-enal
SMILES[H]/N=C(C=O)/C=C/[C@H](C)CCCN
InChIInChI=1S/C9H16N2O/c1-8(3-2-6-10)4-5-9(11)7-12/h4-5,7-8,11H,2-3,6,10H2,1H3/b5-4+,11-9-/t8-/m1/s1
InChIKeyHXVXTLWCCVETLO-WRIAKAMWSA-N
MW168.24 g/mol
LogP1.14
Rot. Bonds6

About (E,5R)-8-amino-2-imino-5-methyloct-3-enal

(E,5R)-8-amino-2-imino-5-methyloct-3-enal (PubChem CID 163633167) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (E,5R)-8-amino-2-imino-5-methyloct-3-enal.

Molecular Properties

Compound Name(E,5R)-8-amino-2-imino-5-methyloct-3-enal
PubChem CID163633167
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(E,5R)-8-amino-2-imino-5-methyloct-3-enal
SMILES[H]/N=C(C=O)/C=C/[C@H](C)CCCN
InChIInChI=1S/C9H16N2O/c1-8(3-2-6-10)4-5-9(11)7-12/h4-5,7-8,11H,2-3,6,10H2,1H3/b5-4+,11-9-/t8-/m1/s1
InChIKeyHXVXTLWCCVETLO-WRIAKAMWSA-N
XLogP1.14
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 88838676
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(E)-7-aminohept-2-en-4-ol;azane
CID 87834016
methyl (2S)-5-amino-2-methylpentanoate
CID 88555940
(Z)-N-(3-aminopropyl)-N-methylbut-2-enamide
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[(2S)-5-amino-1-methoxy-1-oxopentan-2-yl]-trimethylazanium
CID 87319062
(3E)-2,5-dimethylnona-1,3-diene
CID 14899752
7-amino-2,4-dimethylheptan-3-one
CID 116613359
(2S)-5-amino-2-methylpentan-1-ol
CID 94975378
methyl 5-amino-2-(1-aminoethyl)pentanoate
CID 19005199
(2R)-5-amino-2-formamidopentanoic acid
CID 174416809

Frequently Asked Questions

What is the IUPAC name of (E,5R)-8-amino-2-imino-5-methyloct-3-enal?
The IUPAC name of (E,5R)-8-amino-2-imino-5-methyloct-3-enal (CID 163633167) is (E,5R)-8-amino-2-imino-5-methyloct-3-enal.
What is the SMILES notation for (E,5R)-8-amino-2-imino-5-methyloct-3-enal?
The canonical SMILES for (E,5R)-8-amino-2-imino-5-methyloct-3-enal is [H]/N=C(C=O)/C=C/[C@H](C)CCCN.
What is the InChIKey of (E,5R)-8-amino-2-imino-5-methyloct-3-enal?
The InChIKey is HXVXTLWCCVETLO-WRIAKAMWSA-N. The full InChI is InChI=1S/C9H16N2O/c1-8(3-2-6-10)4-5-9(11)7-12/h4-5,7-8,11H,2-3,6,10H2,1H3/b5-4+,11-9-/t8-/m1/s1.
What are the key properties of (E,5R)-8-amino-2-imino-5-methyloct-3-enal?
(E,5R)-8-amino-2-imino-5-methyloct-3-enal has a molecular weight of 168.24 g/mol, XLogP of 1.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-8-amino-2-imino-5-methyloct-3-enal is sourced from PubChem (CID 163633167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).