methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene

C28H41NO — CID 143569918

IUPACmethylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene
SMILESC=C(C)/N=C/c1ccc(C(C)=O)cc1C.CC(C)C1=CCCC=C1.CC1CCCC1
InChIInChI=1S/C13H15NO.C9H14.C6H12/c1-9(2)14-8-13-6-5-12(11(4)15)7-10(13)3;1-8(2)9-6-4-3-5-7-9;1-6-4-2-3-5-6/h5-8H,1H2,2-4H3;4,6-8H,3,5H2,1-2H3;6H,2-5H2,1H3/b14-8+;;
InChIKeyZDXFQJMGKZWAFW-JPMXUBAOSA-N
MW407.64 g/mol
LogP8.27
Rot. Bonds4

About methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene

methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene (PubChem CID 143569918) has the molecular formula C28H41NO and a molecular weight of 407.64 g/mol. Its IUPAC name is methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene.

Molecular Properties

Compound Namemethylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene
PubChem CID143569918
Molecular FormulaC28H41NO
Molecular Weight407.64 g/mol
Exact Mass407.32
IUPAC Namemethylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene
SMILESC=C(C)/N=C/c1ccc(C(C)=O)cc1C.CC(C)C1=CCCC=C1.CC1CCCC1
InChIInChI=1S/C13H15NO.C9H14.C6H12/c1-9(2)14-8-13-6-5-12(11(4)15)7-10(13)3;1-8(2)9-6-4-3-5-7-9;1-6-4-2-3-5-6/h5-8H,1H2,2-4H3;4,6-8H,3,5H2,1-2H3;6H,2-5H2,1H3/b14-8+;;
InChIKeyZDXFQJMGKZWAFW-JPMXUBAOSA-N
XLogP8.27
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.64
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene?
The IUPAC name of methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene (CID 143569918) is methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene.
What is the SMILES notation for methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene?
The canonical SMILES for methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene is C=C(C)/N=C/c1ccc(C(C)=O)cc1C.CC(C)C1=CCCC=C1.CC1CCCC1.
What is the InChIKey of methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene?
The InChIKey is ZDXFQJMGKZWAFW-JPMXUBAOSA-N. The full InChI is InChI=1S/C13H15NO.C9H14.C6H12/c1-9(2)14-8-13-6-5-12(11(4)15)7-10(13)3;1-8(2)9-6-4-3-5-7-9;1-6-4-2-3-5-6/h5-8H,1H2,2-4H3;4,6-8H,3,5H2,1-2H3;6H,2-5H2,1H3/b14-8+;;.
What are the key properties of methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene?
methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene has a molecular weight of 407.64 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methylcyclopentane;1-[3-methyl-4-(prop-1-en-2-yliminomethyl)phenyl]ethanone;2-propan-2-ylcyclohexa-1,3-diene is sourced from PubChem (CID 143569918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).