butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane

C33H63F2NO — CID 143683526

About butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane

butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane (PubChem CID 143683526) has the molecular formula C33H63F2NO and a molecular weight of 527.87 g/mol. Its IUPAC name is butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane.

Molecular Properties

• Compound Name: butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane
• PubChem CID: 143683526
• Molecular Formula: C33H63F2NO
• Molecular Weight: 527.87 g/mol
• Exact Mass: 527.49
• IUPAC Name: butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane
• SMILES: C=C(/C=C(/C)CCC)C(=C)N(C/C(C)=C/C=C\COC(C)(F)F)C(CC)CCC.CC.CC.CCCC
• InChI: InChI=1S/C25H41F2NO.C4H10.2C2H6/c1-9-14-20(4)18-22(6)23(7)28(24(11-3)15-10-2)19-21(5)16-12-13-17-29-25(8,26)27;1-3-4-2;2*1-2/h12-13,16,18,24H,6-7,9-11,14-15,17,19H2,1-5,8H3;3-4H2,1-2H3;2*1-2H3/b13-12-,20-18-,21-16+
• InChIKey: BBRGFYZISWOKEE-OHCPKMPSSA-N
• XLogP: 11.67
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.87
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane?

The IUPAC name of butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane (CID 143683526) is butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane.

What is the SMILES notation for butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane?

The canonical SMILES for butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane is C=C(/C=C(/C)CCC)C(=C)N(C/C(C)=C/C=C\COC(C)(F)F)C(CC)CCC.CC.CC.CCCC.

What is the InChIKey of butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane?

The InChIKey is BBRGFYZISWOKEE-OHCPKMPSSA-N. The full InChI is InChI=1S/C25H41F2NO.C4H10.2C2H6/c1-9-14-20(4)18-22(6)23(7)28(24(11-3)15-10-2)19-21(5)16-12-13-17-29-25(8,26)27;1-3-4-2;2*1-2/h12-13,16,18,24H,6-7,9-11,14-15,17,19H2,1-5,8H3;3-4H2,1-2H3;2*1-2H3/b13-12-,20-18-,21-16+;;;.

What are the key properties of butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane?

butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane has a molecular weight of 527.87 g/mol, XLogP of 11.67, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for butane;(4Z)-N-[(2E,4Z)-6-(1,1-difluoroethoxy)-2-methylhexa-2,4-dienyl]-N-hexan-3-yl-5-methyl-3-methylideneocta-1,4-dien-2-amine;ethane is sourced from PubChem (CID 143683526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).