(4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one

C21H31NO — CID 137428841

IUPAC(4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one
SMILESC/C=C\C1=CCCC/C1=C1/CC(CCCC(C)CCC)=NC1=O
InChIInChI=1S/C21H31NO/c1-4-9-16(3)11-8-13-18-15-20(21(23)22-18)19-14-7-6-12-17(19)10-5-2/h5,10,12,16H,4,6-9,11,13-15H2,1-3H3/b10-5-,20-19+
InChIKeyOQABHDHISSNORF-TVXLATQQSA-N
MW313.49 g/mol
LogP5.95
Rot. Bonds7

About (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one

(4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one (PubChem CID 137428841) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one.

Molecular Properties

Compound Name(4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one
PubChem CID137428841
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name(4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one
SMILESC/C=C\C1=CCCC/C1=C1/CC(CCCC(C)CCC)=NC1=O
InChIInChI=1S/C21H31NO/c1-4-9-16(3)11-8-13-18-15-20(21(23)22-18)19-14-7-6-12-17(19)10-5-2/h5,10,12,16H,4,6-9,11,13-15H2,1-3H3/b10-5-,20-19+
InChIKeyOQABHDHISSNORF-TVXLATQQSA-N
XLogP5.95
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one?
The IUPAC name of (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one (CID 137428841) is (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one.
What is the SMILES notation for (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one?
The canonical SMILES for (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one is C/C=C\C1=CCCC/C1=C1/CC(CCCC(C)CCC)=NC1=O.
What is the InChIKey of (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one?
The InChIKey is OQABHDHISSNORF-TVXLATQQSA-N. The full InChI is InChI=1S/C21H31NO/c1-4-9-16(3)11-8-13-18-15-20(21(23)22-18)19-14-7-6-12-17(19)10-5-2/h5,10,12,16H,4,6-9,11,13-15H2,1-3H3/b10-5-,20-19+.
What are the key properties of (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one?
(4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one has a molecular weight of 313.49 g/mol, XLogP of 5.95, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-(4-methylheptyl)-4-[2-[(Z)-prop-1-enyl]cyclohex-2-en-1-ylidene]-3H-pyrrol-5-one is sourced from PubChem (CID 137428841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).