3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine

C16H29N3O — CID 109499572

IUPAC3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NC1C2CCOC2C1(C)C
InChIInChI=1S/C16H29N3O/c1-6-7-8-10-19(5)15(17-4)18-13-12-9-11-20-14(12)16(13,2)3/h6,12-14H,1,7-11H2,2-5H3,(H,17,18)
InChIKeyXNSUOWOEJOOVFC-UHFFFAOYSA-N
MW279.43 g/mol
LogP2.27
Rot. Bonds5

About 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine

3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine (PubChem CID 109499572) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine.

Molecular Properties

Compound Name3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine
PubChem CID109499572
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine
SMILESC=CCCCN(C)/C(=N\C)NC1C2CCOC2C1(C)C
InChIInChI=1S/C16H29N3O/c1-6-7-8-10-19(5)15(17-4)18-13-12-9-11-20-14(12)16(13,2)3/h6,12-14H,1,7-11H2,2-5H3,(H,17,18)
InChIKeyXNSUOWOEJOOVFC-UHFFFAOYSA-N
XLogP2.27
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine?
The IUPAC name of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine (CID 109499572) is 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine.
What is the SMILES notation for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine?
The canonical SMILES for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine is C=CCCCN(C)/C(=N\C)NC1C2CCOC2C1(C)C.
What is the InChIKey of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine?
The InChIKey is XNSUOWOEJOOVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-6-7-8-10-19(5)15(17-4)18-13-12-9-11-20-14(12)16(13,2)3/h6,12-14H,1,7-11H2,2-5H3,(H,17,18).
What are the key properties of 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine?
3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine has a molecular weight of 279.43 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl)-1,2-dimethyl-1-pent-4-enylguanidine is sourced from PubChem (CID 109499572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).