ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one

C23H41NO — CID 166127887

IUPACethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one
SMILESC=C.C=CC(CC(=C)N(C)CC1CCC(C(=O)C(C)C)CC1)C(C)C
InChIInChI=1S/C21H37NO.C2H4/c1-8-19(15(2)3)13-17(6)22(7)14-18-9-11-20(12-10-18)21(23)16(4)5;1-2/h8,15-16,18-20H,1,6,9-14H2,2-5,7H3;1-2H2
InChIKeyFLIGQBPIAHFCMS-UHFFFAOYSA-N
MW347.59 g/mol
LogP6.11
Rot. Bonds9

About ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one

ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one (PubChem CID 166127887) has the molecular formula C23H41NO and a molecular weight of 347.59 g/mol. Its IUPAC name is ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one.

Molecular Properties

Compound Nameethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one
PubChem CID166127887
Molecular FormulaC23H41NO
Molecular Weight347.59 g/mol
Exact Mass347.32
IUPAC Nameethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one
SMILESC=C.C=CC(CC(=C)N(C)CC1CCC(C(=O)C(C)C)CC1)C(C)C
InChIInChI=1S/C21H37NO.C2H4/c1-8-19(15(2)3)13-17(6)22(7)14-18-9-11-20(12-10-18)21(23)16(4)5;1-2/h8,15-16,18-20H,1,6,9-14H2,2-5,7H3;1-2H2
InChIKeyFLIGQBPIAHFCMS-UHFFFAOYSA-N
XLogP6.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.59
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one?
The IUPAC name of ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one (CID 166127887) is ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one.
What is the SMILES notation for ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one?
The canonical SMILES for ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one is C=C.C=CC(CC(=C)N(C)CC1CCC(C(=O)C(C)C)CC1)C(C)C.
What is the InChIKey of ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one?
The InChIKey is FLIGQBPIAHFCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37NO.C2H4/c1-8-19(15(2)3)13-17(6)22(7)14-18-9-11-20(12-10-18)21(23)16(4)5;1-2/h8,15-16,18-20H,1,6,9-14H2,2-5,7H3;1-2H2.
What are the key properties of ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one?
ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one has a molecular weight of 347.59 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;2-methyl-1-[4-[[methyl(4-propan-2-ylhexa-1,5-dien-2-yl)amino]methyl]cyclohexyl]propan-1-one is sourced from PubChem (CID 166127887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).