(1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide

C28H49NO9 — CID 174027472

IUPAC(1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide
SMILESC#CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H]1CC(C)C=C[C@@H]1C
InChIInChI=1S/C28H49NO9/c1-4-8-31-10-12-33-14-16-35-18-20-37-22-23-38-21-19-36-17-15-34-13-11-32-9-7-29-28(30)27-24-25(2)5-6-26(27)3/h1,5-6,25-27H,7-24H2,2-3H3,(H,29,30)/t25?,26-,27+/m0/s1
InChIKeyMDECUSCMXWHFBC-GDRMZMBQSA-N
MW543.70 g/mol
LogP1.72
Rot. Bonds26

About (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide

(1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 174027472) has the molecular formula C28H49NO9 and a molecular weight of 543.70 g/mol. Its IUPAC name is (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID174027472
Molecular FormulaC28H49NO9
Molecular Weight543.70 g/mol
Exact Mass543.34
IUPAC Name(1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide
SMILESC#CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H]1CC(C)C=C[C@@H]1C
InChIInChI=1S/C28H49NO9/c1-4-8-31-10-12-33-14-16-35-18-20-37-22-23-38-21-19-36-17-15-34-13-11-32-9-7-29-28(30)27-24-25(2)5-6-26(27)3/h1,5-6,25-27H,7-24H2,2-3H3,(H,29,30)/t25?,26-,27+/m0/s1
InChIKeyMDECUSCMXWHFBC-GDRMZMBQSA-N
XLogP1.72
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.70
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide (CID 174027472) is (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide is C#CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)[C@@H]1CC(C)C=C[C@@H]1C.
What is the InChIKey of (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is MDECUSCMXWHFBC-GDRMZMBQSA-N. The full InChI is InChI=1S/C28H49NO9/c1-4-8-31-10-12-33-14-16-35-18-20-37-22-23-38-21-19-36-17-15-34-13-11-32-9-7-29-28(30)27-24-25(2)5-6-26(27)3/h1,5-6,25-27H,7-24H2,2-3H3,(H,29,30)/t25?,26-,27+/m0/s1.
What are the key properties of (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide?
(1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 543.70 g/mol, XLogP of 1.72, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2,5-dimethyl-N-[2-[2-[2-[2-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 174027472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).