(E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate

C15H22NO2- — CID 134965642

IUPAC(E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate
SMILESCN(C)CC1=CC=C/C1=C/C=C(\[O-])OC(C)(C)C
InChIInChI=1S/C15H23NO2/c1-15(2,3)18-14(17)10-9-12-7-6-8-13(12)11-16(4)5/h6-10,17H,11H2,1-5H3/p-1/b12-9-,14-10+
InChIKeyWEDPWCBIHAJNRZ-SPEXVAAVSA-M
MW248.35 g/mol
LogP1.99
Rot. Bonds4

About (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate

(E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate (PubChem CID 134965642) has the molecular formula C15H22NO2- and a molecular weight of 248.35 g/mol. Its IUPAC name is (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate.

Molecular Properties

Compound Name(E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate
PubChem CID134965642
Molecular FormulaC15H22NO2-
Molecular Weight248.35 g/mol
Exact Mass248.17
IUPAC Name(E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate
SMILESCN(C)CC1=CC=C/C1=C/C=C(\[O-])OC(C)(C)C
InChIInChI=1S/C15H23NO2/c1-15(2,3)18-14(17)10-9-12-7-6-8-13(12)11-16(4)5/h6-10,17H,11H2,1-5H3/p-1/b12-9-,14-10+
InChIKeyWEDPWCBIHAJNRZ-SPEXVAAVSA-M
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1Z)-1-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]propan-1-olate
CID 134966484
(4Z,11Z)-4,5-diethyl-7-methyl-10-methylidene-1,3-dioxa-7-azacyclododeca-4,11-diene
CID 163551710
(E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-ol
CID 134965643

Frequently Asked Questions

What is the IUPAC name of (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate?
The IUPAC name of (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate (CID 134965642) is (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate.
What is the SMILES notation for (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate?
The canonical SMILES for (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate is CN(C)CC1=CC=C/C1=C/C=C(\[O-])OC(C)(C)C.
What is the InChIKey of (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate?
The InChIKey is WEDPWCBIHAJNRZ-SPEXVAAVSA-M. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)18-14(17)10-9-12-7-6-8-13(12)11-16(4)5/h6-10,17H,11H2,1-5H3/p-1/b12-9-,14-10+.
What are the key properties of (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate?
(E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate has a molecular weight of 248.35 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3Z)-3-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]-1-[(2-methylpropan-2-yl)oxy]prop-1-en-1-olate is sourced from PubChem (CID 134965642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).