1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one

C17H27NO — CID 142048419

IUPAC1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one
SMILESC=CC=C(C)CC(C)/C(=N\C)C(=O)C1CCC1CC
InChIInChI=1S/C17H27NO/c1-6-8-12(3)11-13(4)16(18-5)17(19)15-10-9-14(15)7-2/h6,8,13-15H,1,7,9-11H2,2-5H3/b12-8?,18-16+
InChIKeyWVRKVBLJZWVCML-PEGMHEBYSA-N
MW261.41 g/mol
LogP4.22
Rot. Bonds7

About 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one

1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one (PubChem CID 142048419) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one.

Molecular Properties

Compound Name1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one
PubChem CID142048419
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one
SMILESC=CC=C(C)CC(C)/C(=N\C)C(=O)C1CCC1CC
InChIInChI=1S/C17H27NO/c1-6-8-12(3)11-13(4)16(18-5)17(19)15-10-9-14(15)7-2/h6,8,13-15H,1,7,9-11H2,2-5H3/b12-8?,18-16+
InChIKeyWVRKVBLJZWVCML-PEGMHEBYSA-N
XLogP4.22
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.22
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

7-[4-[(1Z)-buta-1,3-dienyl]-2,3,5-trimethylpyrrol-3-yl]heptan-2-one
CID 89386578
Ethane;5-[(7-ethyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)methyl]-6-propylnonan-3-one
CID 141940127
(6E)-5-methyl-6-(6-methyliminocyclohexa-2,4-dien-1-ylidene)octan-2-one
CID 142308331
(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one;ethane
CID 143495123
ethane;2-[C-[(Z)-hex-2-en-3-yl]-N-methylcarbonimidoyl]cyclohexan-1-one
CID 178765298
1-[(3Z)-6-(cyclobutylmethyl)-3-ethylidene-4-propan-2-yliminocyclohexa-1,5-dien-1-yl]ethanone;ethane;propane
CID 178776969
5-[(7-Ethyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)methyl]-6-propylnonan-3-one
CID 141940128
6-Cyclopenta-1,3-dien-1-yl-7-iminoundecan-3-one
CID 143491204
(3E)-3-cyclohepta-2,4-dien-1-ylidene-1-(4-methylcyclohexyl)-2-methyliminopropan-1-one
CID 143495124
3-methylimino-2-[(Z)-pent-3-en-2-yl]cyclopentan-1-one
CID 143906483
CID 168906029
CID 168906029
(E)-6,9-dimethyl-8-methylimino-5-propyldec-6-en-3-one
CID 176969183

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one?
The IUPAC name of 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one (CID 142048419) is 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one.
What is the SMILES notation for 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one?
The canonical SMILES for 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one is C=CC=C(C)CC(C)/C(=N\C)C(=O)C1CCC1CC.
What is the InChIKey of 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one?
The InChIKey is WVRKVBLJZWVCML-PEGMHEBYSA-N. The full InChI is InChI=1S/C17H27NO/c1-6-8-12(3)11-13(4)16(18-5)17(19)15-10-9-14(15)7-2/h6,8,13-15H,1,7,9-11H2,2-5H3/b12-8?,18-16+.
What are the key properties of 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one?
1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one has a molecular weight of 261.41 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylcyclobutyl)-3,5-dimethyl-2-methyliminoocta-5,7-dien-1-one is sourced from PubChem (CID 142048419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).