2-methanimidoylhexanoic acid

C7H13NO2 — CID 54460602

IUPAC2-methanimidoylhexanoic acid
SMILES[H]/N=C/C(CCCC)C(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-6(5-8)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/b8-5+
InChIKeyXBIMYZQNHCWPAU-VMPITWQZSA-N
MW143.19 g/mol
LogP1.53
Rot. Bonds5

About 2-methanimidoylhexanoic acid

2-methanimidoylhexanoic acid (PubChem CID 54460602) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 2-methanimidoylhexanoic acid.

Molecular Properties

Compound Name2-methanimidoylhexanoic acid
PubChem CID54460602
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name2-methanimidoylhexanoic acid
SMILES[H]/N=C/C(CCCC)C(=O)O
InChIInChI=1S/C7H13NO2/c1-2-3-4-6(5-8)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/b8-5+
InChIKeyXBIMYZQNHCWPAU-VMPITWQZSA-N
XLogP1.53
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-methanimidoylbutanoic acid;hydrochloride
CID 174755849
(Z)-2-butylhept-3-enoic acid
CID 166071483
(2R)-2-methanimidoyl-3-sulfanylpropanoic acid
CID 170261019
(E)-2-butylhex-3-enoic acid
CID 20517887
3-methanimidoyl-2-oxohexanal
CID 143350731
2-[(E)-hex-1-enyl]nonanoic acid
CID 89229549
2-ethenyl-7-iminoheptanoic acid
CID 123493568
2-butylpropanedioic acid;dihydrochloride
CID 87134690
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
CID 87702087
CID 87702087
(2R)-2-hydroxyhexanoic acid
CID 6995511
methyl (2S)-2-methanimidoylbutanoate
CID 174333241

Frequently Asked Questions

What is the IUPAC name of 2-methanimidoylhexanoic acid?
The IUPAC name of 2-methanimidoylhexanoic acid (CID 54460602) is 2-methanimidoylhexanoic acid.
What is the SMILES notation for 2-methanimidoylhexanoic acid?
The canonical SMILES for 2-methanimidoylhexanoic acid is [H]/N=C/C(CCCC)C(=O)O.
What is the InChIKey of 2-methanimidoylhexanoic acid?
The InChIKey is XBIMYZQNHCWPAU-VMPITWQZSA-N. The full InChI is InChI=1S/C7H13NO2/c1-2-3-4-6(5-8)7(9)10/h5-6,8H,2-4H2,1H3,(H,9,10)/b8-5+.
What are the key properties of 2-methanimidoylhexanoic acid?
2-methanimidoylhexanoic acid has a molecular weight of 143.19 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methanimidoylhexanoic acid is sourced from PubChem (CID 54460602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).