ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine

C13H25NO — CID 145473084

IUPACethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine
SMILESC=C/C(C)=C\C=C(/C)OCCCN.CC
InChIInChI=1S/C11H19NO.C2H6/c1-4-10(2)6-7-11(3)13-9-5-8-12;1-2/h4,6-7H,1,5,8-9,12H2,2-3H3;1-2H3/b10-6-,11-7+;
InChIKeyWROXXPJLIAAHBA-MGEBMGQVSA-N
MW211.35 g/mol
LogP3.41
Rot. Bonds6

About ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine

ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine (PubChem CID 145473084) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine.

Molecular Properties

Compound Nameethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine
PubChem CID145473084
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Nameethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine
SMILESC=C/C(C)=C\C=C(/C)OCCCN.CC
InChIInChI=1S/C11H19NO.C2H6/c1-4-10(2)6-7-11(3)13-9-5-8-12;1-2/h4,6-7H,1,5,8-9,12H2,2-3H3;1-2H3/b10-6-,11-7+;
InChIKeyWROXXPJLIAAHBA-MGEBMGQVSA-N
XLogP3.41
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine?
The IUPAC name of ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine (CID 145473084) is ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine.
What is the SMILES notation for ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine?
The canonical SMILES for ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine is C=C/C(C)=C\C=C(/C)OCCCN.CC.
What is the InChIKey of ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine?
The InChIKey is WROXXPJLIAAHBA-MGEBMGQVSA-N. The full InChI is InChI=1S/C11H19NO.C2H6/c1-4-10(2)6-7-11(3)13-9-5-8-12;1-2/h4,6-7H,1,5,8-9,12H2,2-3H3;1-2H3/b10-6-,11-7+;.
What are the key properties of ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine?
ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]oxypropan-1-amine is sourced from PubChem (CID 145473084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).