(3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one

C16H19NO — CID 142370830

IUPAC(3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one
SMILES[H]/N=C1\C=CC=C\C1=C(C)/C=C\C=C(/CC)C(C)=O
InChIInChI=1S/C16H19NO/c1-4-14(13(3)18)9-7-8-12(2)15-10-5-6-11-16(15)17/h5-11,17H,4H2,1-3H3/b8-7-,14-9+,15-12+,17-16+
InChIKeyRHVDRMPCICHOMX-DGCLEWBMSA-N
MW241.33 g/mol
LogP3.93
Rot. Bonds4

About (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one

(3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one (PubChem CID 142370830) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one
PubChem CID142370830
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name(3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one
SMILES[H]/N=C1\C=CC=C\C1=C(C)/C=C\C=C(/CC)C(C)=O
InChIInChI=1S/C16H19NO/c1-4-14(13(3)18)9-7-8-12(2)15-10-5-6-11-16(15)17/h5-11,17H,4H2,1-3H3/b8-7-,14-9+,15-12+,17-16+
InChIKeyRHVDRMPCICHOMX-DGCLEWBMSA-N
XLogP3.93
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 20496336
Acetyl-p-benzoquinone imine
CID 57237125
6-Imino-4-methylcyclohexa-2,4-dien-1-one
CID 101512393
2-Ethyl-benzoquinone imine
CID 132277171
1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
(E)-7,7-difluoro-6-imino-4-prop-1-enyloct-4-en-3-one
CID 155718511
(3E,5E)-3-ethanimidoyl-5-fluorohepta-3,5-dien-2-one
CID 168203342
4-Imino-2,5-dimethylcyclohexa-2,5-dien-1-one
CID 20292609
4-Imino-2,3-dimethylcyclohexa-2,5-dien-1-one
CID 20516822
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
4-Imino-2,6-dimethylcyclohexa-2,5-dien-1-one;yttrium
CID 59189396
3-Butyl-4-iminocyclohexa-2,5-dien-1-one
CID 70560901

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one?
The IUPAC name of (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one (CID 142370830) is (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one?
The canonical SMILES for (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one is [H]/N=C1\C=CC=C\C1=C(C)/C=C\C=C(/CC)C(C)=O.
What is the InChIKey of (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one?
The InChIKey is RHVDRMPCICHOMX-DGCLEWBMSA-N. The full InChI is InChI=1S/C16H19NO/c1-4-14(13(3)18)9-7-8-12(2)15-10-5-6-11-16(15)17/h5-11,17H,4H2,1-3H3/b8-7-,14-9+,15-12+,17-16+.
What are the key properties of (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one?
(3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one has a molecular weight of 241.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one is sourced from PubChem (CID 142370830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).