ethyl (3S)-3-amino-7-methyloct-6-enoate

C11H21NO2 — CID 129027136

IUPACethyl (3S)-3-amino-7-methyloct-6-enoate
SMILESCCOC(=O)C[C@@H](N)CCC=C(C)C
InChIInChI=1S/C11H21NO2/c1-4-14-11(13)8-10(12)7-5-6-9(2)3/h6,10H,4-5,7-8,12H2,1-3H3/t10-/m0/s1
InChIKeyYZCPBPUVTJUCBN-JTQLQIEISA-N
MW199.29 g/mol
LogP2.01
Rot. Bonds6

About ethyl (3S)-3-amino-7-methyloct-6-enoate

ethyl (3S)-3-amino-7-methyloct-6-enoate (PubChem CID 129027136) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethyl (3S)-3-amino-7-methyloct-6-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-amino-7-methyloct-6-enoate
PubChem CID129027136
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethyl (3S)-3-amino-7-methyloct-6-enoate
SMILESCCOC(=O)C[C@@H](N)CCC=C(C)C
InChIInChI=1S/C11H21NO2/c1-4-14-11(13)8-10(12)7-5-6-9(2)3/h6,10H,4-5,7-8,12H2,1-3H3/t10-/m0/s1
InChIKeyYZCPBPUVTJUCBN-JTQLQIEISA-N
XLogP2.01
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S)-3-amino-6-hydroxyhexanoate
CID 129027170
ethyl 3-hydroxy-4,8,12-trimethyltrideca-7,11-dienoate
CID 54045506
ethyl 3-amino-7-methyloctanoate;hydrochloride
CID 155858971
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
diethyl 2-(5-methylhex-4-enyl)propanedioate
CID 10999682
ethyl (2E)-4,8-dimethylnona-2,7-dienoate
CID 11830711
3,7-dimethyloct-6-enyl 3,7-dimethyloct-6-enoate
CID 3086155
ethyl N-[(3S)-3,7-dimethyloct-6-enyl]carbamate
CID 125470360
dimethyl 2-(4-methylpent-3-enyl)propanedioate
CID 71348601
ethyl 11-methyl-7-oxododec-10-enoate
CID 71388435
6-methylhept-5-en-2-yl propanoate
CID 3020294
ethyl 2-(6-methylhept-5-en-2-yl)cyclopropane-1-carboxylate
CID 175561082

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-7-methyloct-6-enoate?
The IUPAC name of ethyl (3S)-3-amino-7-methyloct-6-enoate (CID 129027136) is ethyl (3S)-3-amino-7-methyloct-6-enoate.
What is the SMILES notation for ethyl (3S)-3-amino-7-methyloct-6-enoate?
The canonical SMILES for ethyl (3S)-3-amino-7-methyloct-6-enoate is CCOC(=O)C[C@@H](N)CCC=C(C)C.
What is the InChIKey of ethyl (3S)-3-amino-7-methyloct-6-enoate?
The InChIKey is YZCPBPUVTJUCBN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H21NO2/c1-4-14-11(13)8-10(12)7-5-6-9(2)3/h6,10H,4-5,7-8,12H2,1-3H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-3-amino-7-methyloct-6-enoate?
ethyl (3S)-3-amino-7-methyloct-6-enoate has a molecular weight of 199.29 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-7-methyloct-6-enoate is sourced from PubChem (CID 129027136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).