2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide

C20H31NO3 — CID 164988500

IUPAC2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide
SMILESC=C(C)C(=O)CCCCN(CCCCC(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C20H31NO3/c1-15(2)18(22)11-7-9-13-21(20(24)17(5)6)14-10-8-12-19(23)16(3)4/h1,3,5,7-14H2,2,4,6H3
InChIKeyXPFQQGSGRJXDEL-UHFFFAOYSA-N
MW333.47 g/mol
LogP4.02
Rot. Bonds13

About 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide

2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide (PubChem CID 164988500) has the molecular formula C20H31NO3 and a molecular weight of 333.47 g/mol. Its IUPAC name is 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide.

Molecular Properties

Compound Name2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide
PubChem CID164988500
Molecular FormulaC20H31NO3
Molecular Weight333.47 g/mol
Exact Mass333.23
IUPAC Name2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide
SMILESC=C(C)C(=O)CCCCN(CCCCC(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C20H31NO3/c1-15(2)18(22)11-7-9-13-21(20(24)17(5)6)14-10-8-12-19(23)16(3)4/h1,3,5,7-14H2,2,4,6H3
InChIKeyXPFQQGSGRJXDEL-UHFFFAOYSA-N
XLogP4.02
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.47
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide?
The IUPAC name of 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide (CID 164988500) is 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide.
What is the SMILES notation for 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide?
The canonical SMILES for 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide is C=C(C)C(=O)CCCCN(CCCCC(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide?
The InChIKey is XPFQQGSGRJXDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3/c1-15(2)18(22)11-7-9-13-21(20(24)17(5)6)14-10-8-12-19(23)16(3)4/h1,3,5,7-14H2,2,4,6H3.
What are the key properties of 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide?
2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide has a molecular weight of 333.47 g/mol, XLogP of 4.02, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N,N-bis(6-methyl-5-oxohept-6-enyl)prop-2-enamide is sourced from PubChem (CID 164988500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).