(5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione

C13H17NO2 — CID 146429611

IUPAC(5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione
SMILESC=C/C=C1/C(=O)NC(=O)C(C)(C)C/C1=C/C
InChIInChI=1S/C13H17NO2/c1-5-7-10-9(6-2)8-13(3,4)12(16)14-11(10)15/h5-7H,1,8H2,2-4H3,(H,14,15,16)/b9-6-,10-7+
InChIKeyMMQFGZJYUGBIAR-PCCLLEMOSA-N
MW219.28 g/mol
LogP2.12
Rot. Bonds1

About (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione

(5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione (PubChem CID 146429611) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione.

Molecular Properties

Compound Name(5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione
PubChem CID146429611
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione
SMILESC=C/C=C1/C(=O)NC(=O)C(C)(C)C/C1=C/C
InChIInChI=1S/C13H17NO2/c1-5-7-10-9(6-2)8-13(3,4)12(16)14-11(10)15/h5-7H,1,8H2,2-4H3,(H,14,15,16)/b9-6-,10-7+
InChIKeyMMQFGZJYUGBIAR-PCCLLEMOSA-N
XLogP2.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione?
The IUPAC name of (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione (CID 146429611) is (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione.
What is the SMILES notation for (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione?
The canonical SMILES for (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione is C=C/C=C1/C(=O)NC(=O)C(C)(C)C/C1=C/C.
What is the InChIKey of (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione?
The InChIKey is MMQFGZJYUGBIAR-PCCLLEMOSA-N. The full InChI is InChI=1S/C13H17NO2/c1-5-7-10-9(6-2)8-13(3,4)12(16)14-11(10)15/h5-7H,1,8H2,2-4H3,(H,14,15,16)/b9-6-,10-7+.
What are the key properties of (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione?
(5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione has a molecular weight of 219.28 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z,6E)-5-ethylidene-3,3-dimethyl-6-prop-2-enylideneazepane-2,7-dione is sourced from PubChem (CID 146429611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).