ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine

C12H21NO — CID 153334026

IUPACethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine
SMILESC=C(C)/C=C\C(=C)NC1COC1.CC
InChIInChI=1S/C10H15NO.C2H6/c1-8(2)4-5-9(3)11-10-6-12-7-10;1-2/h4-5,10-11H,1,3,6-7H2,2H3;1-2H3/b5-4-;
InChIKeyRSYDCOWMUUIGJX-MKWAYWHRSA-N
MW195.31 g/mol
LogP2.65
Rot. Bonds4

About ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine

ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine (PubChem CID 153334026) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine.

Molecular Properties

Compound Nameethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine
PubChem CID153334026
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Nameethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine
SMILESC=C(C)/C=C\C(=C)NC1COC1.CC
InChIInChI=1S/C10H15NO.C2H6/c1-8(2)4-5-9(3)11-10-6-12-7-10;1-2/h4-5,10-11H,1,3,6-7H2,2H3;1-2H3/b5-4-;
InChIKeyRSYDCOWMUUIGJX-MKWAYWHRSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine?
The IUPAC name of ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine (CID 153334026) is ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine.
What is the SMILES notation for ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine?
The canonical SMILES for ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine is C=C(C)/C=C\C(=C)NC1COC1.CC.
What is the InChIKey of ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine?
The InChIKey is RSYDCOWMUUIGJX-MKWAYWHRSA-N. The full InChI is InChI=1S/C10H15NO.C2H6/c1-8(2)4-5-9(3)11-10-6-12-7-10;1-2/h4-5,10-11H,1,3,6-7H2,2H3;1-2H3/b5-4-;.
What are the key properties of ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine?
ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine has a molecular weight of 195.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxetan-3-amine is sourced from PubChem (CID 153334026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).