2-(6-oxooct-7-enyl)guanidine

C9H17N3O — CID 58133145

IUPAC2-(6-oxooct-7-enyl)guanidine
SMILESC=CC(=O)CCCCCN=C(N)N
InChIInChI=1S/C9H17N3O/c1-2-8(13)6-4-3-5-7-12-9(10)11/h2H,1,3-7H2,(H4,10,11,12)
InChIKeyFTQYOENBJQTCKR-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.58
Rot. Bonds7

About 2-(6-oxooct-7-enyl)guanidine

2-(6-oxooct-7-enyl)guanidine (PubChem CID 58133145) has the molecular formula C9H17N3O and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(6-oxooct-7-enyl)guanidine.

Molecular Properties

Compound Name2-(6-oxooct-7-enyl)guanidine
PubChem CID58133145
Molecular FormulaC9H17N3O
Molecular Weight183.25 g/mol
Exact Mass183.14
IUPAC Name2-(6-oxooct-7-enyl)guanidine
SMILESC=CC(=O)CCCCCN=C(N)N
InChIInChI=1S/C9H17N3O/c1-2-8(13)6-4-3-5-7-12-9(10)11/h2H,1,3-7H2,(H4,10,11,12)
InChIKeyFTQYOENBJQTCKR-UHFFFAOYSA-N
XLogP0.58
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(diaminomethylideneamino)-N-methylpentanamide
CID 122591455
5-(diaminomethylideneamino)-N-ethylpentanamide
CID 123296097
11-oxotridec-12-enoic acid
CID 3032036
N-[5-(diaminomethylideneamino)pentyl]docosanamide
CID 135363931
2-(6-oxohenicosyl)guanidine
CID 163454706
4-(diaminomethylideneamino)-N-prop-2-enylbutanamide;hydrochloride
CID 44522987
undeca-1,10-dien-3-one
CID 152625957
deca-1,9-dien-3-one
CID 21443589
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
2-(5-oxoheptyl)guanidine
CID 89070451
9-bromononanoic acid;9-(diaminomethylideneamino)nonanoic acid
CID 158146578

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxooct-7-enyl)guanidine?
The IUPAC name of 2-(6-oxooct-7-enyl)guanidine (CID 58133145) is 2-(6-oxooct-7-enyl)guanidine.
What is the SMILES notation for 2-(6-oxooct-7-enyl)guanidine?
The canonical SMILES for 2-(6-oxooct-7-enyl)guanidine is C=CC(=O)CCCCCN=C(N)N.
What is the InChIKey of 2-(6-oxooct-7-enyl)guanidine?
The InChIKey is FTQYOENBJQTCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O/c1-2-8(13)6-4-3-5-7-12-9(10)11/h2H,1,3-7H2,(H4,10,11,12).
What are the key properties of 2-(6-oxooct-7-enyl)guanidine?
2-(6-oxooct-7-enyl)guanidine has a molecular weight of 183.25 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxooct-7-enyl)guanidine is sourced from PubChem (CID 58133145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).