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

C21H31NO — CID 135233115

IUPAC1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]propan-1-one
SMILESC=C(CC)N/C=C/CCC(C)C1=CC(C)=C(C(=O)CC)C(=C)C1
InChIInChI=1S/C21H31NO/c1-7-18(6)22-12-10-9-11-15(3)19-13-16(4)21(17(5)14-19)20(23)8-2/h10,12,14-15,22H,4,6-9,11,13H2,1-3,5H3/b12-10+
InChIKeyQRPXDUGOJIVKJT-ZRDIBKRKSA-N
MW313.49 g/mol
LogP5.61
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]propan-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]propan-1-one (PubChem CID 135233115) has the molecular formula C21H31NO and a molecular weight of 313.49 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]propan-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]propan-1-one
PubChem CID135233115
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC Name1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]propan-1-one
SMILESC=C(CC)N/C=C/CCC(C)C1=CC(C)=C(C(=O)CC)C(=C)C1
InChIInChI=1S/C21H31NO/c1-7-18(6)22-12-10-9-11-15(3)19-13-16(4)21(17(5)14-19)20(23)8-2/h10,12,14-15,22H,4,6-9,11,13H2,1-3,5H3/b12-10+
InChIKeyQRPXDUGOJIVKJT-ZRDIBKRKSA-N
XLogP5.61
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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]propan-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]propan-1-one (CID 135233115) is 1-[4-[(E)-6-(but-1-en-2-ylamino)hex-5-en-2-yl]-2-methyl-6-methylidenecyclohexa-1,3-dien-1-yl]propan-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]propan-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]propan-1-one is C=C(CC)N/C=C/CCC(C)C1=CC(C)=C(C(=O)CC)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]propan-1-one?
The InChIKey is QRPXDUGOJIVKJT-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H31NO/c1-7-18(6)22-12-10-9-11-15(3)19-13-16(4)21(17(5)14-19)20(23)8-2/h10,12,14-15,22H,4,6-9,11,13H2,1-3,5H3/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]propan-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]propan-1-one has a molecular weight of 313.49 g/mol, XLogP of 5.61, 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]propan-1-one is sourced from PubChem (CID 135233115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).