(E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one

C14H19NO — CID 144684584

IUPAC(E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one
SMILESC/N=C(/C=C(\C)CC1=CCCC=C1)C(C)=O
InChIInChI=1S/C14H19NO/c1-11(10-14(15-3)12(2)16)9-13-7-5-4-6-8-13/h5,7-8,10H,4,6,9H2,1-3H3/b11-10+,15-14-
InChIKeyBWTZIRKRRWNFOM-RZTSRGAQSA-N
MW217.31 g/mol
LogP3.26
Rot. Bonds4

About (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one

(E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one (PubChem CID 144684584) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one.

Molecular Properties

Compound Name(E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one
PubChem CID144684584
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one
SMILESC/N=C(/C=C(\C)CC1=CCCC=C1)C(C)=O
InChIInChI=1S/C14H19NO/c1-11(10-14(15-3)12(2)16)9-13-7-5-4-6-8-13/h5,7-8,10H,4,6,9H2,1-3H3/b11-10+,15-14-
InChIKeyBWTZIRKRRWNFOM-RZTSRGAQSA-N
XLogP3.26
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.26
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one?
The IUPAC name of (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one (CID 144684584) is (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one.
What is the SMILES notation for (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one?
The canonical SMILES for (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one is C/N=C(/C=C(\C)CC1=CCCC=C1)C(C)=O.
What is the InChIKey of (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one?
The InChIKey is BWTZIRKRRWNFOM-RZTSRGAQSA-N. The full InChI is InChI=1S/C14H19NO/c1-11(10-14(15-3)12(2)16)9-13-7-5-4-6-8-13/h5,7-8,10H,4,6,9H2,1-3H3/b11-10+,15-14-.
What are the key properties of (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one?
(E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one has a molecular weight of 217.31 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-cyclohexa-1,5-dien-1-yl-5-methyl-3-methyliminohex-4-en-2-one is sourced from PubChem (CID 144684584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).