6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid

C9H16ClNO2 — CID 107902609

IUPAC6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid
SMILESNCCCCC(C/C=C/Cl)C(=O)O
InChIInChI=1S/C9H16ClNO2/c10-6-3-5-8(9(12)13)4-1-2-7-11/h3,6,8H,1-2,4-5,7,11H2,(H,12,13)/b6-3+
InChIKeyFWNBZKJRNSYFNI-ZZXKWVIFSA-N
MW205.68 g/mol
LogP1.96
Rot. Bonds7

About 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid

6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid (PubChem CID 107902609) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid
PubChem CID107902609
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid
SMILESNCCCCC(C/C=C/Cl)C(=O)O
InChIInChI=1S/C9H16ClNO2/c10-6-3-5-8(9(12)13)4-1-2-7-11/h3,6,8H,1-2,4-5,7,11H2,(H,12,13)/b6-3+
InChIKeyFWNBZKJRNSYFNI-ZZXKWVIFSA-N
XLogP1.96
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-amino-2-[(E)-3-phenylprop-2-enyl]hexanoic acid
CID 104681542
6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384
6-amino-2-ethylhexanoic acid;azane
CID 88821488
(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
CID 71737799
(E)-2-(3-aminopropyl)-5-phenylpent-4-enoic acid
CID 104681285
6-amino-2-[(4-chlorophenyl)methyl]hexanoic acid
CID 104681512
7-amino-2-[[(7-amino-2-carboxyheptyl)diselanyl]methyl]heptanoic acid;dihydrochloride
CID 66563347
5,7-bis(3-chloroprop-2-enyl)undecan-6-one
CID 173405272
7-ethoxycarbonyl-2-pentyldodec-4-enoic acid
CID 71386217
2-(11-aminoundecyl)propanedioic acid
CID 87187189
2-(7-aminoheptyl)propanedioic acid
CID 90276909
2-(4-aminobutyl)hex-4-ynoic acid
CID 104681385

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid?
The IUPAC name of 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid (CID 107902609) is 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid?
The canonical SMILES for 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid is NCCCCC(C/C=C/Cl)C(=O)O.
What is the InChIKey of 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid?
The InChIKey is FWNBZKJRNSYFNI-ZZXKWVIFSA-N. The full InChI is InChI=1S/C9H16ClNO2/c10-6-3-5-8(9(12)13)4-1-2-7-11/h3,6,8H,1-2,4-5,7,11H2,(H,12,13)/b6-3+.
What are the key properties of 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid?
6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid has a molecular weight of 205.68 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(E)-3-chloroprop-2-enyl]hexanoic acid is sourced from PubChem (CID 107902609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).