tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine

C66H111ClFNO4 — CID 171788580

About tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine

tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine (PubChem CID 171788580) has the molecular formula C66H111ClFNO4 and a molecular weight of 1037.07 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine.

Molecular Properties

• Compound Name: tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine
• PubChem CID: 171788580
• Molecular Formula: C66H111ClFNO4
• Molecular Weight: 1037.07 g/mol
• Exact Mass: 1035.82
• IUPAC Name: tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine
• SMILES: CC.CC/C=C(C)\C(=C(\C)C(C)CC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CC)C(=O)OC(C)(C)C)c1C.CCCC(C)CC.CCCC1CC1.CCCNCCC.CCCOC
• InChI: InChI=1S/C41H52ClFO3.C7H16.C6H15N.C6H12.C4H10O.C2H6/c1-11-16-27(5)38(28(6)26(4)12-2)39-29(7)33(22-23-36(39)42)35(32(13-3)40(44)46-41(8,9)10)18-15-24-45-37-19-14-17-30-25-31(43)20-21-34(30)37;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-2-3-6-4-5-6;1-3-4-5-2;1-2/h14,16-17,19-23,25-26H,11-13,15,18,24H2,1-10H3;7H,4-6H2,1-3H3;7H,3-6H2,1-2H3;6H,2-5H2,1H3;3-4H2,1-2H3;1-2H3/b27-16-,35-32+,38-28+
• InChIKey: MJGUXMORIDSTBW-PEMNWORTSA-N
• XLogP: 20.98
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 24
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.07
LogP ≤ 5	20.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine?

The IUPAC name of tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine (CID 171788580) is tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine.

What is the SMILES notation for tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine?

The canonical SMILES for tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine is CC.CC/C=C(C)\C(=C(\C)C(C)CC)c1c(Cl)ccc(/C(CCCOc2cccc3cc(F)ccc23)=C(\CC)C(=O)OC(C)(C)C)c1C.CCCC(C)CC.CCCC1CC1.CCCNCCC.CCCOC.

What is the InChIKey of tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine?

The InChIKey is MJGUXMORIDSTBW-PEMNWORTSA-N. The full InChI is InChI=1S/C41H52ClFO3.C7H16.C6H15N.C6H12.C4H10O.C2H6/c1-11-16-27(5)38(28(6)26(4)12-2)39-29(7)33(22-23-36(39)42)35(32(13-3)40(44)46-41(8,9)10)18-15-24-45-37-19-14-17-30-25-31(43)20-21-34(30)37;1-4-6-7(3)5-2;1-3-5-7-6-4-2;1-2-3-6-4-5-6;1-3-4-5-2;1-2/h14,16-17,19-23,25-26H,11-13,15,18,24H2,1-10H3;7H,4-6H2,1-3H3;7H,3-6H2,1-2H3;6H,2-5H2,1H3;3-4H2,1-2H3;1-2H3/b27-16-,35-32+,38-28+;;;;;.

What are the key properties of tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine?

tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine has a molecular weight of 1037.07 g/mol, XLogP of 20.98, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (E)-3-[4-chloro-2-methyl-3-[(3Z,5E)-4,6,7-trimethylnona-3,5-dien-5-yl]phenyl]-2-ethyl-6-(6-fluoronaphthalen-1-yl)oxyhex-2-enoate;ethane;1-methoxypropane;3-methylhexane;propylcyclopropane;N-propylpropan-1-amine is sourced from PubChem (CID 171788580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).