2,5-diaminohept-6-enoic acid

C7H14N2O2 — CID 19865707

IUPAC2,5-diaminohept-6-enoic acid
SMILESC=CC(N)CCC(N)C(=O)O
InChIInChI=1S/C7H14N2O2/c1-2-5(8)3-4-6(9)7(10)11/h2,5-6H,1,3-4,8-9H2,(H,10,11)
InChIKeyDKHYWGYRQIKLBH-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.31
Rot. Bonds5

About 2,5-diaminohept-6-enoic acid

2,5-diaminohept-6-enoic acid (PubChem CID 19865707) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is 2,5-diaminohept-6-enoic acid.

Molecular Properties

Compound Name2,5-diaminohept-6-enoic acid
PubChem CID19865707
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Name2,5-diaminohept-6-enoic acid
SMILESC=CC(N)CCC(N)C(=O)O
InChIInChI=1S/C7H14N2O2/c1-2-5(8)3-4-6(9)7(10)11/h2,5-6H,1,3-4,8-9H2,(H,10,11)
InChIKeyDKHYWGYRQIKLBH-UHFFFAOYSA-N
XLogP-0.31
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(2R)-2-aminohept-6-enoic acid
CID 71352792
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
2-amino-4-[(3-amino-3-carboxypropyl)diselanyl]butanoic acid
CID 24496
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
buta-1,3-diene;2,6-diaminohexanoic acid
CID 167473831
(2R)-2-amino-4-methylhex-5-enoic acid
CID 143398016
2,5-diamino-6-iminonon-8-enoic acid
CID 152781485
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
2,4-diaminobutanoic acid
CID 158725018
(2S,5R)-2,5-diamino-6-fluorohexanoic acid
CID 89056683

Frequently Asked Questions

What is the IUPAC name of 2,5-diaminohept-6-enoic acid?
The IUPAC name of 2,5-diaminohept-6-enoic acid (CID 19865707) is 2,5-diaminohept-6-enoic acid.
What is the SMILES notation for 2,5-diaminohept-6-enoic acid?
The canonical SMILES for 2,5-diaminohept-6-enoic acid is C=CC(N)CCC(N)C(=O)O.
What is the InChIKey of 2,5-diaminohept-6-enoic acid?
The InChIKey is DKHYWGYRQIKLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-2-5(8)3-4-6(9)7(10)11/h2,5-6H,1,3-4,8-9H2,(H,10,11).
What are the key properties of 2,5-diaminohept-6-enoic acid?
2,5-diaminohept-6-enoic acid has a molecular weight of 158.20 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diaminohept-6-enoic acid is sourced from PubChem (CID 19865707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).