(E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

C35H57N3O9 — CID 170976649

IUPAC(E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(=O)/C(=C(/O)C1CCCCC1)c1c(C)cc(C)cc1C.O=NCCOCCN1CCN(CCOCCOCCOCC(=O)O)CC1
InChIInChI=1S/C19H26O2.C16H31N3O7/c1-12-10-13(2)17(14(3)11-12)18(15(4)20)19(21)16-8-6-5-7-9-16;20-16(21)15-26-14-13-25-12-11-24-10-7-19-4-2-18(3-5-19)6-9-23-8-1-17-22/h10-11,16,21H,5-9H2,1-4H3;1-15H2,(H,20,21)/b19-18-;
InChIKeyGLJQPPMOKVNPNO-TVWXOORISA-N
MW663.85 g/mol
LogP4.57
Rot. Bonds20

About (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

(E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 170976649) has the molecular formula C35H57N3O9 and a molecular weight of 663.85 g/mol. Its IUPAC name is (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name(E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID170976649
Molecular FormulaC35H57N3O9
Molecular Weight663.85 g/mol
Exact Mass663.41
IUPAC Name(E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCC(=O)/C(=C(/O)C1CCCCC1)c1c(C)cc(C)cc1C.O=NCCOCCN1CCN(CCOCCOCCOCC(=O)O)CC1
InChIInChI=1S/C19H26O2.C16H31N3O7/c1-12-10-13(2)17(14(3)11-12)18(15(4)20)19(21)16-8-6-5-7-9-16;20-16(21)15-26-14-13-25-12-11-24-10-7-19-4-2-18(3-5-19)6-9-23-8-1-17-22/h10-11,16,21H,5-9H2,1-4H3;1-15H2,(H,20,21)/b19-18-;
InChIKeyGLJQPPMOKVNPNO-TVWXOORISA-N
XLogP4.57
TPSA147.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.85
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (CID 170976649) is (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is CC(=O)/C(=C(/O)C1CCCCC1)c1c(C)cc(C)cc1C.O=NCCOCCN1CCN(CCOCCOCCOCC(=O)O)CC1.
What is the InChIKey of (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is GLJQPPMOKVNPNO-TVWXOORISA-N. The full InChI is InChI=1S/C19H26O2.C16H31N3O7/c1-12-10-13(2)17(14(3)11-12)18(15(4)20)19(21)16-8-6-5-7-9-16;20-16(21)15-26-14-13-25-12-11-24-10-7-19-4-2-18(3-5-19)6-9-23-8-1-17-22/h10-11,16,21H,5-9H2,1-4H3;1-15H2,(H,20,21)/b19-18-;.
What are the key properties of (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
(E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 663.85 g/mol, XLogP of 4.57, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-cyclohexyl-4-hydroxy-3-(2,4,6-trimethylphenyl)but-3-en-2-one;2-[2-[2-[2-[4-[2-(2-nitrosoethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 170976649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).