(E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal

C16H23NO — CID 142913270

IUPAC(E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal
SMILESCC/C=C(/C=O)C/C=N/CC1=CCC(CC)C=C1
InChIInChI=1S/C16H23NO/c1-3-5-16(13-18)10-11-17-12-15-8-6-14(4-2)7-9-15/h5-6,8-9,11,13-14H,3-4,7,10,12H2,1-2H3/b16-5+,17-11+
InChIKeyWDHIOOLEFIEXTI-FNUXQSAISA-N
MW245.37 g/mol
LogP3.90
Rot. Bonds7

About (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal

(E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal (PubChem CID 142913270) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal.

Molecular Properties

Compound Name(E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal
PubChem CID142913270
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal
SMILESCC/C=C(/C=O)C/C=N/CC1=CCC(CC)C=C1
InChIInChI=1S/C16H23NO/c1-3-5-16(13-18)10-11-17-12-15-8-6-14(4-2)7-9-15/h5-6,8-9,11,13-14H,3-4,7,10,12H2,1-2H3/b16-5+,17-11+
InChIKeyWDHIOOLEFIEXTI-FNUXQSAISA-N
XLogP3.90
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(NE)-N-[[(1Z,5Z,7Z)-4-ethylcycloocta-1,5,7-trien-1-yl]methylidene]hydroxylamine
CID 170152478
N-ethenyl-4-ethylcyclohexa-1,5-dien-1-amine
CID 146639726
4-ethylcyclohexa-2,4-diene-1-thiol
CID 130239972
4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde
CID 154546516
2-ethyl-5-propylcyclohexa-1,3-diene;ethynol
CID 145190704
(4-ethylcyclohexa-1,5-dien-1-yl)benzene
CID 143614396
6-ethyl-5-(4-ethylcyclohexa-1,5-dien-1-yl)-2-methylcyclohexa-1,3-diene
CID 123833108
(E)-2-ethyl-4-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 87757907
2-ethyl-4-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]but-2-enal
CID 57290420
5-fluoro-2-(3-methylbutyl)cyclohexa-1,3-diene
CID 20781079
5-fluoro-2-propylcyclohexa-1,3-diene
CID 123958861
(Z)-1-(4-ethylcyclohexa-1,5-dien-1-yl)-N-methyl-1-methylsulfanylprop-1-en-2-amine
CID 154693277

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal?
The IUPAC name of (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal (CID 142913270) is (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal.
What is the SMILES notation for (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal?
The canonical SMILES for (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal is CC/C=C(/C=O)C/C=N/CC1=CCC(CC)C=C1.
What is the InChIKey of (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal?
The InChIKey is WDHIOOLEFIEXTI-FNUXQSAISA-N. The full InChI is InChI=1S/C16H23NO/c1-3-5-16(13-18)10-11-17-12-15-8-6-14(4-2)7-9-15/h5-6,8-9,11,13-14H,3-4,7,10,12H2,1-2H3/b16-5+,17-11+.
What are the key properties of (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal?
(E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal has a molecular weight of 245.37 g/mol, XLogP of 3.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[(4-ethylcyclohexa-1,5-dien-1-yl)methylimino]ethyl]pent-2-enal is sourced from PubChem (CID 142913270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).