ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine

C12H23NO — CID 145473054

IUPACethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine
SMILESC=C/C(C)=C\C(=C/C)OCCN.CC
InChIInChI=1S/C10H17NO.C2H6/c1-4-9(3)8-10(5-2)12-7-6-11;1-2/h4-5,8H,1,6-7,11H2,2-3H3;1-2H3/b9-8-,10-5+;
InChIKeySWOAAYIVZSJAOR-DRZCAHMPSA-N
MW197.32 g/mol
LogP3.02
Rot. Bonds5

About ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine

ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine (PubChem CID 145473054) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine.

Molecular Properties

Compound Nameethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine
PubChem CID145473054
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Nameethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine
SMILESC=C/C(C)=C\C(=C/C)OCCN.CC
InChIInChI=1S/C10H17NO.C2H6/c1-4-9(3)8-10(5-2)12-7-6-11;1-2/h4-5,8H,1,6-7,11H2,2-3H3;1-2H3/b9-8-,10-5+;
InChIKeySWOAAYIVZSJAOR-DRZCAHMPSA-N
XLogP3.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine?
The IUPAC name of ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine (CID 145473054) is ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine.
What is the SMILES notation for ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine?
The canonical SMILES for ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine is C=C/C(C)=C\C(=C/C)OCCN.CC.
What is the InChIKey of ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine?
The InChIKey is SWOAAYIVZSJAOR-DRZCAHMPSA-N. The full InChI is InChI=1S/C10H17NO.C2H6/c1-4-9(3)8-10(5-2)12-7-6-11;1-2/h4-5,8H,1,6-7,11H2,2-3H3;1-2H3/b9-8-,10-5+;.
What are the key properties of ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine?
ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine has a molecular weight of 197.32 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]oxyethanamine is sourced from PubChem (CID 145473054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).