(E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide

C16H27NO3 — CID 140688186

IUPAC(E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide
SMILESCC(C)CNC(=O)/C=C/CCC1CCC2OCOC2C1
InChIInChI=1S/C16H27NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6,12-15H,3,5,7-11H2,1-2H3,(H,17,18)/b6-4+
InChIKeyBFTLAQGEWGCUMT-GQCTYLIASA-N
MW281.40 g/mol
LogP2.64
Rot. Bonds6

About (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide

(E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide (PubChem CID 140688186) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide.

Molecular Properties

Compound Name(E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide
PubChem CID140688186
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name(E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide
SMILESCC(C)CNC(=O)/C=C/CCC1CCC2OCOC2C1
InChIInChI=1S/C16H27NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6,12-15H,3,5,7-11H2,1-2H3,(H,17,18)/b6-4+
InChIKeyBFTLAQGEWGCUMT-GQCTYLIASA-N
XLogP2.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide with MolForge

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Related Compounds

(Z)-N-(2-methylpropyl)dec-2-enamide
CID 140519128
N-(2-methylpropyl)dodeca-2,8-dienamide
CID 78385027
(2E,7Z,9E)-N-(2-methylpropyl)undeca-2,7,9-trienamide
CID 10776149
(E)-N-(2-methylpropyl)non-2-en-6,8-diynamide
CID 101414630
5-(2-methylpropylcarbamoyl)-1,3-dioxolane-4-carboxylic acid
CID 123573131
(E)-N-(cyclopropylmethyl)-5-methylhex-2-enamide
CID 134349628
(E)-6-[(3R,6S)-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-(2-methylpropyl)hex-2-enamide
CID 155735508
[1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)propan-2-yl-ethylamino]-(methylamino)methanol
CID 170052353
(2E)-N-(2-methylpropyl)tetradeca-2,4,6,8,10-pentaenamide
CID 149163052
1-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)butan-2-amine
CID 167488948
(2E,4E,6Z,8Z)-N-(2-methylpropyl)dodeca-2,4,6,8-tetraenamide
CID 175711571
(2E,4E)-N-(2-methylpropyl)-6-oxohepta-2,4-dienamide
CID 25195169

Frequently Asked Questions

What is the IUPAC name of (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide?
The IUPAC name of (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide (CID 140688186) is (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide.
What is the SMILES notation for (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide?
The canonical SMILES for (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide is CC(C)CNC(=O)/C=C/CCC1CCC2OCOC2C1.
What is the InChIKey of (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide?
The InChIKey is BFTLAQGEWGCUMT-GQCTYLIASA-N. The full InChI is InChI=1S/C16H27NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h4,6,12-15H,3,5,7-11H2,1-2H3,(H,17,18)/b6-4+.
What are the key properties of (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide?
(E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide has a molecular weight of 281.40 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)-N-(2-methylpropyl)pent-2-enamide is sourced from PubChem (CID 140688186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).