ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one

C14H25NO — CID 145237095

IUPACethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one
SMILESC.C=CC(=O)/C(C=C)=N/C=C(C)CC.CC
InChIInChI=1S/C11H15NO.C2H6.CH4/c1-5-9(4)8-12-10(6-2)11(13)7-3;1-2;/h6-8H,2-3,5H2,1,4H3;1-2H3;1H4/b9-8?,12-10+;;
InChIKeyWZHCNSJFAZILAV-UIXGFHDFSA-N
MW223.36 g/mol
LogP4.34
Rot. Bonds5

About ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one

ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one (PubChem CID 145237095) has the molecular formula C14H25NO and a molecular weight of 223.36 g/mol. Its IUPAC name is ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one.

Molecular Properties

Compound Nameethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one
PubChem CID145237095
Molecular FormulaC14H25NO
Molecular Weight223.36 g/mol
Exact Mass223.19
IUPAC Nameethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one
SMILESC.C=CC(=O)/C(C=C)=N/C=C(C)CC.CC
InChIInChI=1S/C11H15NO.C2H6.CH4/c1-5-9(4)8-12-10(6-2)11(13)7-3;1-2;/h6-8H,2-3,5H2,1,4H3;1-2H3;1H4/b9-8?,12-10+;;
InChIKeyWZHCNSJFAZILAV-UIXGFHDFSA-N
XLogP4.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one?
The IUPAC name of ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one (CID 145237095) is ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one.
What is the SMILES notation for ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one?
The canonical SMILES for ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one is C.C=CC(=O)/C(C=C)=N/C=C(C)CC.CC.
What is the InChIKey of ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one?
The InChIKey is WZHCNSJFAZILAV-UIXGFHDFSA-N. The full InChI is InChI=1S/C11H15NO.C2H6.CH4/c1-5-9(4)8-12-10(6-2)11(13)7-3;1-2;/h6-8H,2-3,5H2,1,4H3;1-2H3;1H4/b9-8?,12-10+;;.
What are the key properties of ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one?
ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one has a molecular weight of 223.36 g/mol, XLogP of 4.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;4-(2-methylbut-1-enylimino)hexa-1,5-dien-3-one is sourced from PubChem (CID 145237095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).