ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine

C20H35NO — CID 142041462

IUPACethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/C)C(=C\N)/COC(/C=C\C)=C/C.CC.CC
InChIInChI=1S/C16H23NO.2C2H6/c1-5-9-14(10-6-2)15(12-17)13-18-16(8-4)11-7-3;2*1-2/h5-12H,1,13,17H2,2-4H3;2*1-2H3/b10-6-,11-7-,14-9+,15-12-,16-8+;;
InChIKeyINKFUAOZIWKYHL-GFVCOUMWSA-N
MW305.51 g/mol
LogP6.07
Rot. Bonds7

About ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine

ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine (PubChem CID 142041462) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine.

Molecular Properties

Compound Nameethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine
PubChem CID142041462
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Nameethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine
SMILESC=C/C=C(\C=C/C)C(=C\N)/COC(/C=C\C)=C/C.CC.CC
InChIInChI=1S/C16H23NO.2C2H6/c1-5-9-14(10-6-2)15(12-17)13-18-16(8-4)11-7-3;2*1-2/h5-12H,1,13,17H2,2-4H3;2*1-2H3/b10-6-,11-7-,14-9+,15-12-,16-8+;;
InChIKeyINKFUAOZIWKYHL-GFVCOUMWSA-N
XLogP6.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine?
The IUPAC name of ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine (CID 142041462) is ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine.
What is the SMILES notation for ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine?
The canonical SMILES for ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine is C=C/C=C(\C=C/C)C(=C\N)/COC(/C=C\C)=C/C.CC.CC.
What is the InChIKey of ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine?
The InChIKey is INKFUAOZIWKYHL-GFVCOUMWSA-N. The full InChI is InChI=1S/C16H23NO.2C2H6/c1-5-9-14(10-6-2)15(12-17)13-18-16(8-4)11-7-3;2*1-2/h5-12H,1,13,17H2,2-4H3;2*1-2H3/b10-6-,11-7-,14-9+,15-12-,16-8+;;.
What are the key properties of ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine?
ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine has a molecular weight of 305.51 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3E)-2-[[(2E,4Z)-hexa-2,4-dien-3-yl]oxymethyl]-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 142041462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).