1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one

C22H33NO — CID 135233137

IUPAC1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one
SMILESC=C(CC)N/C=C/CCC(C)C1=CC(C)=C(C(=O)C(C)C)C(=C)C1
InChIInChI=1S/C22H33NO/c1-8-19(7)23-12-10-9-11-16(4)20-13-17(5)21(18(6)14-20)22(24)15(2)3/h10,12,14-16,23H,5,7-9,11,13H2,1-4,6H3/b12-10+
InChIKeyFNUFHYJTZNHURV-ZRDIBKRKSA-N
MW327.51 g/mol
LogP5.86
Rot. Bonds9

About 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one

1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one (PubChem CID 135233137) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one
PubChem CID135233137
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one
SMILESC=C(CC)N/C=C/CCC(C)C1=CC(C)=C(C(=O)C(C)C)C(=C)C1
InChIInChI=1S/C22H33NO/c1-8-19(7)23-12-10-9-11-16(4)20-13-17(5)21(18(6)14-20)22(24)15(2)3/h10,12,14-16,23H,5,7-9,11,13H2,1-4,6H3/b12-10+
InChIKeyFNUFHYJTZNHURV-ZRDIBKRKSA-N
XLogP5.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one (CID 135233137) is 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one is C=C(CC)N/C=C/CCC(C)C1=CC(C)=C(C(=O)C(C)C)C(=C)C1.
What is the InChIKey of 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one?
The InChIKey is FNUFHYJTZNHURV-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H33NO/c1-8-19(7)23-12-10-9-11-16(4)20-13-17(5)21(18(6)14-20)22(24)15(2)3/h10,12,14-16,23H,5,7-9,11,13H2,1-4,6H3/b12-10+.
What are the key properties of 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one?
1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one has a molecular weight of 327.51 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 135233137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).