benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate

C15H19NO — CID 126706776

IUPACbenzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate
SMILESC=CC(C)/C=C\N=C(/C)OCc1ccccc1
InChIInChI=1S/C15H19NO/c1-4-13(2)10-11-16-14(3)17-12-15-8-6-5-7-9-15/h4-11,13H,1,12H2,2-3H3/b11-10-,16-14+
InChIKeyCDJGASHNNUWCQU-XHINVYKMSA-N
MW229.32 g/mol
LogP3.96
Rot. Bonds5

About benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate

benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate (PubChem CID 126706776) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate.

Molecular Properties

Compound Namebenzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate
PubChem CID126706776
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Namebenzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate
SMILESC=CC(C)/C=C\N=C(/C)OCc1ccccc1
InChIInChI=1S/C15H19NO/c1-4-13(2)10-11-16-14(3)17-12-15-8-6-5-7-9-15/h4-11,13H,1,12H2,2-3H3/b11-10-,16-14+
InChIKeyCDJGASHNNUWCQU-XHINVYKMSA-N
XLogP3.96
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-methylprop-2-enimidate
CID 123917828
(2S,3R,4R)-4-phenylmethoxyhex-5-ene-2,3-diol
CID 46855133
3-phenylmethoxybut-2-en-2-yloxymethylbenzene
CID 86006666
N-methyl-1-phenylmethoxymethanimidate
CID 123332537
(E)-3-methyl-1-phenylmethoxybut-1-en-1-ol
CID 15837583
benzyl (2R,3S)-2-acetyl-2-hydroxy-3-methylpent-4-enoate
CID 102490550
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
4-methylpent-1-en-3-yloxymethylbenzene
CID 14644024
4-methylpenta-1,3-dien-2-yloxymethylbenzene
CID 143601127
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
N-[(Z)-3-phenylmethoxybut-2-en-2-yl]methanimine
CID 142244740
(2S,3R,4S)-4-benzyl-2-phenylmethoxyhex-5-en-3-ol
CID 121344680

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate?
The IUPAC name of benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate (CID 126706776) is benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate.
What is the SMILES notation for benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate?
The canonical SMILES for benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate is C=CC(C)/C=C\N=C(/C)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate?
The InChIKey is CDJGASHNNUWCQU-XHINVYKMSA-N. The full InChI is InChI=1S/C15H19NO/c1-4-13(2)10-11-16-14(3)17-12-15-8-6-5-7-9-15/h4-11,13H,1,12H2,2-3H3/b11-10-,16-14+.
What are the key properties of benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate?
benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate has a molecular weight of 229.32 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1Z)-3-methylpenta-1,4-dienyl]ethanimidate is sourced from PubChem (CID 126706776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).