(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide

C20H27NO3 — CID 5372201

IUPAC(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide
SMILESCC(C)CNC(=O)/C=C/C=C/CCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+
InChIKeyKXYVTCVLCVPQKR-ONNLMXTPSA-N
MW329.44 g/mol
LogP4.01
Rot. Bonds9

About (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide

(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide (PubChem CID 5372201) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide
PubChem CID5372201
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide
SMILESCC(C)CNC(=O)/C=C/C=C/CCCCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+
InChIKeyKXYVTCVLCVPQKR-ONNLMXTPSA-N
XLogP4.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 54.01
H-Bond Donors ≤ 51
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide?
The IUPAC name of (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide (CID 5372201) is (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide.
What is the SMILES notation for (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide?
The canonical SMILES for (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide is CC(C)CNC(=O)/C=C/C=C/CCCCc1ccc2c(c1)OCO2.
What is the InChIKey of (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide?
The InChIKey is KXYVTCVLCVPQKR-ONNLMXTPSA-N. The full InChI is InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+.
What are the key properties of (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide?
(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide has a molecular weight of 329.44 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide is sourced from PubChem (CID 5372201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).