(E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

C34H56N2O10 — CID 170976297

IUPAC(E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCc1cc(C)c(/C(C(=O)O)=C(\O)C2CCCCC2)c(C)c1.O=C(O)COCCOCCOCCN1CCN(CCOCCO)CC1
InChIInChI=1S/C18H24O3.C16H32N2O7/c1-11-9-12(2)15(13(3)10-11)16(18(20)21)17(19)14-7-5-4-6-8-14;19-7-10-22-8-5-17-1-3-18(4-2-17)6-9-23-11-12-24-13-14-25-15-16(20)21/h9-10,14,19H,4-8H2,1-3H3,(H,20,21);19H,1-15H2,(H,20,21)/b17-16+;
InChIKeyKHJHJPZQTZZUQJ-CMBBICFISA-N
MW652.83 g/mol
LogP3.29
Rot. Bonds19

About (E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

(E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 170976297) has the molecular formula C34H56N2O10 and a molecular weight of 652.83 g/mol. Its IUPAC name is (E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

Compound Name(E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
PubChem CID170976297
Molecular FormulaC34H56N2O10
Molecular Weight652.83 g/mol
Exact Mass652.39
IUPAC Name(E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
SMILESCc1cc(C)c(/C(C(=O)O)=C(\O)C2CCCCC2)c(C)c1.O=C(O)COCCOCCOCCN1CCN(CCOCCO)CC1
InChIInChI=1S/C18H24O3.C16H32N2O7/c1-11-9-12(2)15(13(3)10-11)16(18(20)21)17(19)14-7-5-4-6-8-14;19-7-10-22-8-5-17-1-3-18(4-2-17)6-9-23-11-12-24-13-14-25-15-16(20)21/h9-10,14,19H,4-8H2,1-3H3,(H,20,21);19H,1-15H2,(H,20,21)/b17-16+;
InChIKeyKHJHJPZQTZZUQJ-CMBBICFISA-N
XLogP3.29
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.83
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
The IUPAC name of (E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (CID 170976297) is (E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.
What is the SMILES notation for (E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
The canonical SMILES for (E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is Cc1cc(C)c(/C(C(=O)O)=C(\O)C2CCCCC2)c(C)c1.O=C(O)COCCOCCOCCN1CCN(CCOCCO)CC1.
What is the InChIKey of (E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
The InChIKey is KHJHJPZQTZZUQJ-CMBBICFISA-N. The full InChI is InChI=1S/C18H24O3.C16H32N2O7/c1-11-9-12(2)15(13(3)10-11)16(18(20)21)17(19)14-7-5-4-6-8-14;19-7-10-22-8-5-17-1-3-18(4-2-17)6-9-23-11-12-24-13-14-25-15-16(20)21/h9-10,14,19H,4-8H2,1-3H3,(H,20,21);19H,1-15H2,(H,20,21)/b17-16+;.
What are the key properties of (E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?
(E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 652.83 g/mol, XLogP of 3.29, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclohexyl-3-hydroxy-2-(2,4,6-trimethylphenyl)prop-2-enoic acid;2-[2-[2-[2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 170976297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).