ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine

C13H27NO — CID 143256404

IUPACethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine
SMILESC=C(OC)/C(N)=C\C(C)=C/C.CC.CC
InChIInChI=1S/C9H15NO.2C2H6/c1-5-7(2)6-9(10)8(3)11-4;2*1-2/h5-6H,3,10H2,1-2,4H3;2*1-2H3/b7-5-,9-6+;;
InChIKeyFTBSASDCYBSZDJ-GZFYBLGYSA-N
MW213.36 g/mol
LogP4.01
Rot. Bonds3

About ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine

ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine (PubChem CID 143256404) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Nameethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine
PubChem CID143256404
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Nameethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine
SMILESC=C(OC)/C(N)=C\C(C)=C/C.CC.CC
InChIInChI=1S/C9H15NO.2C2H6/c1-5-7(2)6-9(10)8(3)11-4;2*1-2/h5-6H,3,10H2,1-2,4H3;2*1-2H3/b7-5-,9-6+;;
InChIKeyFTBSASDCYBSZDJ-GZFYBLGYSA-N
XLogP4.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 54.01
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;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine?
The IUPAC name of ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine (CID 143256404) is ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine.
What is the SMILES notation for ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine?
The canonical SMILES for ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine is C=C(OC)/C(N)=C\C(C)=C/C.CC.CC.
What is the InChIKey of ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine?
The InChIKey is FTBSASDCYBSZDJ-GZFYBLGYSA-N. The full InChI is InChI=1S/C9H15NO.2C2H6/c1-5-7(2)6-9(10)8(3)11-4;2*1-2/h5-6H,3,10H2,1-2,4H3;2*1-2H3/b7-5-,9-6+;;.
What are the key properties of ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine?
ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine has a molecular weight of 213.36 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-2-methoxy-5-methylhepta-1,3,5-trien-3-amine is sourced from PubChem (CID 143256404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).