hexa-1,5-diene;oxiran-2-ylmethanamine

C9H17NO — CID 166722212

IUPAChexa-1,5-diene;oxiran-2-ylmethanamine
SMILESC=CCCC=C.NCC1CO1
InChIInChI=1S/C6H10.C3H7NO/c1-3-5-6-4-2;4-1-3-2-5-3/h3-4H,1-2,5-6H2;3H,1-2,4H2
InChIKeyLZVZQYKJZCMVES-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.48
Rot. Bonds4

About hexa-1,5-diene;oxiran-2-ylmethanamine

hexa-1,5-diene;oxiran-2-ylmethanamine (PubChem CID 166722212) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is hexa-1,5-diene;oxiran-2-ylmethanamine.

Molecular Properties

Compound Namehexa-1,5-diene;oxiran-2-ylmethanamine
PubChem CID166722212
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Namehexa-1,5-diene;oxiran-2-ylmethanamine
SMILESC=CCCC=C.NCC1CO1
InChIInChI=1S/C6H10.C3H7NO/c1-3-5-6-4-2;4-1-3-2-5-3/h3-4H,1-2,5-6H2;3H,1-2,4H2
InChIKeyLZVZQYKJZCMVES-UHFFFAOYSA-N
XLogP1.48
TPSA38.55 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

oxiran-2-ylmethanamine;trihydrochloride
CID 175135913
2-(chloromethyl)oxirane;oxiran-2-ylmethanamine
CID 166746758
2-non-8-enyloxirane
CID 86075301
2-oct-7-enyloxirane
CID 160591597
isocyanic acid;oxiran-2-ylmethanamine
CID 172827719
[(2S,5R)-5-(aminomethyl)-1,4-dioxan-2-yl]methanol;hydrochloride
CID 155978477
2-[(2E)-2-ethylidenehex-5-enyl]oxirane
CID 145170362
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine
CID 5080255
(2-pent-4-enylcyclohexyl)methanamine
CID 81010677
N-[[(2S)-oxiran-2-yl]methyl]-N-prop-2-enylprop-2-en-1-amine
CID 94071055
bis(2-(prop-2-enoxymethyl)oxirane);hydrate
CID 87216937
2-(2-ethenylpent-4-enyl)oxirane
CID 173438143

Frequently Asked Questions

What is the IUPAC name of hexa-1,5-diene;oxiran-2-ylmethanamine?
The IUPAC name of hexa-1,5-diene;oxiran-2-ylmethanamine (CID 166722212) is hexa-1,5-diene;oxiran-2-ylmethanamine.
What is the SMILES notation for hexa-1,5-diene;oxiran-2-ylmethanamine?
The canonical SMILES for hexa-1,5-diene;oxiran-2-ylmethanamine is C=CCCC=C.NCC1CO1.
What is the InChIKey of hexa-1,5-diene;oxiran-2-ylmethanamine?
The InChIKey is LZVZQYKJZCMVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10.C3H7NO/c1-3-5-6-4-2;4-1-3-2-5-3/h3-4H,1-2,5-6H2;3H,1-2,4H2.
What are the key properties of hexa-1,5-diene;oxiran-2-ylmethanamine?
hexa-1,5-diene;oxiran-2-ylmethanamine has a molecular weight of 155.24 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexa-1,5-diene;oxiran-2-ylmethanamine is sourced from PubChem (CID 166722212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).