N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane

C20H35NO — CID 142989476

IUPACN-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane
SMILESC=C/C(=C\N=C\C)C(C)(C)COC1=CCCC=C1.CC.CC
InChIInChI=1S/C16H23NO.2C2H6/c1-5-14(12-17-6-2)16(3,4)13-18-15-10-8-7-9-11-15;2*1-2/h5-6,8,10-12H,1,7,9,13H2,2-4H3;2*1-2H3/b14-12+,17-6+;;
InChIKeyRTNDXJAMYSJRPH-CDMRTEHNSA-N
MW305.51 g/mol
LogP6.48
Rot. Bonds6

About N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane

N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane (PubChem CID 142989476) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane.

Molecular Properties

Compound NameN-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane
PubChem CID142989476
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC NameN-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane
SMILESC=C/C(=C\N=C\C)C(C)(C)COC1=CCCC=C1.CC.CC
InChIInChI=1S/C16H23NO.2C2H6/c1-5-14(12-17-6-2)16(3,4)13-18-15-10-8-7-9-11-15;2*1-2/h5-6,8,10-12H,1,7,9,13H2,2-4H3;2*1-2H3/b14-12+,17-6+;;
InChIKeyRTNDXJAMYSJRPH-CDMRTEHNSA-N
XLogP6.48
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane?
The IUPAC name of N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane (CID 142989476) is N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane.
What is the SMILES notation for N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane?
The canonical SMILES for N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane is C=C/C(=C\N=C\C)C(C)(C)COC1=CCCC=C1.CC.CC.
What is the InChIKey of N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane?
The InChIKey is RTNDXJAMYSJRPH-CDMRTEHNSA-N. The full InChI is InChI=1S/C16H23NO.2C2H6/c1-5-14(12-17-6-2)16(3,4)13-18-15-10-8-7-9-11-15;2*1-2/h5-6,8,10-12H,1,7,9,13H2,2-4H3;2*1-2H3/b14-12+,17-6+;;.
What are the key properties of N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane?
N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane has a molecular weight of 305.51 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E)-2-(1-cyclohexa-1,5-dien-1-yloxy-2-methylpropan-2-yl)buta-1,3-dienyl]ethanimine;ethane is sourced from PubChem (CID 142989476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).