acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine

C12H25NO — CID 177320056

IUPACacetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine
SMILESC#C.C/C=C(/CCNC)OCC.CC
InChIInChI=1S/C8H17NO.C2H6.C2H2/c1-4-8(10-5-2)6-7-9-3;2*1-2/h4,9H,5-7H2,1-3H3;1-2H3;1-2H/b8-4-;;
InChIKeyQYPIHMKHPITUPK-QSELPZCXSA-N
MW199.34 g/mol
LogP2.81
Rot. Bonds5

About acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine

acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine (PubChem CID 177320056) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine.

Molecular Properties

Compound Nameacetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine
PubChem CID177320056
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Nameacetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine
SMILESC#C.C/C=C(/CCNC)OCC.CC
InChIInChI=1S/C8H17NO.C2H6.C2H2/c1-4-8(10-5-2)6-7-9-3;2*1-2/h4,9H,5-7H2,1-3H3;1-2H3;1-2H/b8-4-;;
InChIKeyQYPIHMKHPITUPK-QSELPZCXSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine?
The IUPAC name of acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine (CID 177320056) is acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine.
What is the SMILES notation for acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine?
The canonical SMILES for acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine is C#C.C/C=C(/CCNC)OCC.CC.
What is the InChIKey of acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine?
The InChIKey is QYPIHMKHPITUPK-QSELPZCXSA-N. The full InChI is InChI=1S/C8H17NO.C2H6.C2H2/c1-4-8(10-5-2)6-7-9-3;2*1-2/h4,9H,5-7H2,1-3H3;1-2H3;1-2H/b8-4-;;.
What are the key properties of acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine?
acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine has a molecular weight of 199.34 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;(Z)-3-ethoxy-N-methylpent-3-en-1-amine is sourced from PubChem (CID 177320056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).