3-amino-2-methyloct-2-enoic acid

C9H17NO2 — CID 173494416

IUPAC3-amino-2-methyloct-2-enoic acid
SMILESCCCCCC(N)=C(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-4-5-6-8(10)7(2)9(11)12/h3-6,10H2,1-2H3,(H,11,12)
InChIKeyWQELCOSVQYLAEG-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.88
Rot. Bonds5

About 3-amino-2-methyloct-2-enoic acid

3-amino-2-methyloct-2-enoic acid (PubChem CID 173494416) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-amino-2-methyloct-2-enoic acid.

Molecular Properties

Compound Name3-amino-2-methyloct-2-enoic acid
PubChem CID173494416
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-amino-2-methyloct-2-enoic acid
SMILESCCCCCC(N)=C(C)C(=O)O
InChIInChI=1S/C9H17NO2/c1-3-4-5-6-8(10)7(2)9(11)12/h3-6,10H2,1-2H3,(H,11,12)
InChIKeyWQELCOSVQYLAEG-UHFFFAOYSA-N
XLogP1.88
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2,3-dimethyltetradec-2-enoic acid
CID 87282593
2,3-dimethyldec-2-enoic acid
CID 79729162
(Z)-2-methyl-3-undecylbut-2-enedioic acid
CID 142696116
(E)-3-fluoro-2-methylundec-2-enoic acid
CID 87728634
(Z)-3-ethyl-2-methylhenicos-2-enoic acid
CID 87705317
sodium;acetic acid;dodecanamide;hydride
CID 175410375
2-methyl-3-(methylamino)oct-2-enoic acid
CID 173326648
tetrapentacontanamide
CID 139682680
CID 87899207
CID 87899207
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
carbamic acid;docosanoic acid
CID 170310073

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyloct-2-enoic acid?
The IUPAC name of 3-amino-2-methyloct-2-enoic acid (CID 173494416) is 3-amino-2-methyloct-2-enoic acid.
What is the SMILES notation for 3-amino-2-methyloct-2-enoic acid?
The canonical SMILES for 3-amino-2-methyloct-2-enoic acid is CCCCCC(N)=C(C)C(=O)O.
What is the InChIKey of 3-amino-2-methyloct-2-enoic acid?
The InChIKey is WQELCOSVQYLAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-5-6-8(10)7(2)9(11)12/h3-6,10H2,1-2H3,(H,11,12).
What are the key properties of 3-amino-2-methyloct-2-enoic acid?
3-amino-2-methyloct-2-enoic acid has a molecular weight of 171.24 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyloct-2-enoic acid is sourced from PubChem (CID 173494416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).