ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine

C27H47NO2 — CID 144545956

About ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine

ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine (PubChem CID 144545956) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine.

Molecular Properties

• Compound Name: ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine
• PubChem CID: 144545956
• Molecular Formula: C27H47NO2
• Molecular Weight: 417.68 g/mol
• Exact Mass: 417.36
• IUPAC Name: ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine
• SMILES: C=C/C=c1/oc(=O)c(C)c/c1=C/C.CC.CC.CC/C=C\C(CNC)=C(/C)C(C)C
• InChI: InChI=1S/C12H23N.C11H12O2.2C2H6/c1-6-7-8-12(9-13-5)11(4)10(2)3;1-4-6-10-9(5-2)7-8(3)11(12)13-10;2*1-2/h7-8,10,13H,6,9H2,1-5H3;4-7H,1H2,2-3H3;2*1-2H3/b8-7-,12-11-;9-5-,10-6+
• InChIKey: MSYKXOQDFHHLDW-IWLKQCGASA-N
• XLogP: 5.91
• TPSA: 42.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.68
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine?

The IUPAC name of ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine (CID 144545956) is ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine.

What is the SMILES notation for ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine?

The canonical SMILES for ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine is C=C/C=c1/oc(=O)c(C)c/c1=C/C.CC.CC.CC/C=C\C(CNC)=C(/C)C(C)C.

What is the InChIKey of ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine?

The InChIKey is MSYKXOQDFHHLDW-IWLKQCGASA-N. The full InChI is InChI=1S/C12H23N.C11H12O2.2C2H6/c1-6-7-8-12(9-13-5)11(4)10(2)3;1-4-6-10-9(5-2)7-8(3)11(12)13-10;2*1-2/h7-8,10,13H,6,9H2,1-5H3;4-7H,1H2,2-3H3;2*1-2H3/b8-7-,12-11-;9-5-,10-6+;;.

What are the key properties of ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine?

ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine has a molecular weight of 417.68 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(5Z,6E)-5-ethylidene-3-methyl-6-prop-2-enylidenepyran-2-one;(Z,2Z)-N-methyl-2-(3-methylbutan-2-ylidene)hex-3-en-1-amine is sourced from PubChem (CID 144545956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).