ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane

C11H26N2O — CID 156650142

IUPACethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane
SMILESC=C/C(=C\C)[C@H]1CO1.CC.CN.CN
InChIInChI=1S/C7H10O.C2H6.2CH5N/c1-3-6(4-2)7-5-8-7;3*1-2/h3-4,7H,1,5H2,2H3;1-2H3;2*2H2,1H3/b6-4+;;;/t7-;;;/m1.../s1
InChIKeyHUTHODYZGZMLLL-AIZRRRKMSA-N
MW202.34 g/mol
LogP1.69
Rot. Bonds2

About ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane

ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane (PubChem CID 156650142) has the molecular formula C11H26N2O and a molecular weight of 202.34 g/mol. Its IUPAC name is ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane.

Molecular Properties

Compound Nameethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane
PubChem CID156650142
Molecular FormulaC11H26N2O
Molecular Weight202.34 g/mol
Exact Mass202.20
IUPAC Nameethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane
SMILESC=C/C(=C\C)[C@H]1CO1.CC.CN.CN
InChIInChI=1S/C7H10O.C2H6.2CH5N/c1-3-6(4-2)7-5-8-7;3*1-2/h3-4,7H,1,5H2,2H3;1-2H3;2*2H2,1H3/b6-4+;;;/t7-;;;/m1.../s1
InChIKeyHUTHODYZGZMLLL-AIZRRRKMSA-N
XLogP1.69
TPSA64.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-methyloxirane;prop-1-ene
CID 159933828
ethane;ethene;2-[(3Z)-penta-1,3-dien-2-yl]oxirane
CID 144532117
[(3E)-penta-1,3-dien-3-yl]cyclopentane;prop-1-ene
CID 144579674
2-methyloxirane;bis(prop-1-ene)
CID 157154960
2-methyl-1-(oxiran-2-yl)prop-2-ene-1-thione
CID 155571324
1-methyl-4-[(3E)-penta-1,3-dien-3-yl]piperidine
CID 142926355
methanamine;prop-1-ene
CID 174317036
2-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxymethyl]oxirane
CID 89283730
2-hexa-1,5-dien-2-yloxirane
CID 88721598
ethanol;methane;oxiran-2-ylmethanol;prop-1-ene
CID 160753688
1,4-dioxan-2-ol;prop-1-ene
CID 161403579
ethane;2-[[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxymethyl]oxirane
CID 143407124

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane?
The IUPAC name of ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane (CID 156650142) is ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane.
What is the SMILES notation for ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane?
The canonical SMILES for ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane is C=C/C(=C\C)[C@H]1CO1.CC.CN.CN.
What is the InChIKey of ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane?
The InChIKey is HUTHODYZGZMLLL-AIZRRRKMSA-N. The full InChI is InChI=1S/C7H10O.C2H6.2CH5N/c1-3-6(4-2)7-5-8-7;3*1-2/h3-4,7H,1,5H2,2H3;1-2H3;2*2H2,1H3/b6-4+;;;/t7-;;;/m1.../s1.
What are the key properties of ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane?
ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane has a molecular weight of 202.34 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;(2S)-2-[(3E)-penta-1,3-dien-3-yl]oxirane is sourced from PubChem (CID 156650142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).