(7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane

C16H29NO — CID 163241807

IUPAC(7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane
SMILESC=C/C(CCCC(=O)C(C)C)=C(N)\C=C/C.CC
InChIInChI=1S/C14H23NO.C2H6/c1-5-8-13(15)12(6-2)9-7-10-14(16)11(3)4;1-2/h5-6,8,11H,2,7,9-10,15H2,1,3-4H3;1-2H3/b8-5-,13-12-;
InChIKeyKPUNOQQBGGYRRE-YYPHSILSSA-N
MW251.41 g/mol
LogP4.38
Rot. Bonds7

About (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane

(7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane (PubChem CID 163241807) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane.

Molecular Properties

Compound Name(7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane
PubChem CID163241807
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name(7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane
SMILESC=C/C(CCCC(=O)C(C)C)=C(N)\C=C/C.CC
InChIInChI=1S/C14H23NO.C2H6/c1-5-8-13(15)12(6-2)9-7-10-14(16)11(3)4;1-2/h5-6,8,11H,2,7,9-10,15H2,1,3-4H3;1-2H3/b8-5-,13-12-;
InChIKeyKPUNOQQBGGYRRE-YYPHSILSSA-N
XLogP4.38
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.38
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 (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane?
The IUPAC name of (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane (CID 163241807) is (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane.
What is the SMILES notation for (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane?
The canonical SMILES for (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane is C=C/C(CCCC(=O)C(C)C)=C(N)\C=C/C.CC.
What is the InChIKey of (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane?
The InChIKey is KPUNOQQBGGYRRE-YYPHSILSSA-N. The full InChI is InChI=1S/C14H23NO.C2H6/c1-5-8-13(15)12(6-2)9-7-10-14(16)11(3)4;1-2/h5-6,8,11H,2,7,9-10,15H2,1,3-4H3;1-2H3/b8-5-,13-12-;.
What are the key properties of (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane?
(7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane has a molecular weight of 251.41 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,9Z)-8-amino-7-ethenyl-2-methylundeca-7,9-dien-3-one;ethane is sourced from PubChem (CID 163241807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).