1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione

C28H46N2O4 — CID 70587503

IUPAC1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione
SMILESCC1CCC2C(C)(C)C2(OCCCC=CCC2C(=O)NC(=O)N2CCC(O)C2CCCCC2)C1
InChIInChI=1S/C28H46N2O4/c1-20-14-15-24-27(2,3)28(24,19-20)34-18-10-5-4-9-13-22-25(32)29-26(33)30(22)17-16-23(31)21-11-7-6-8-12-21/h4,9,20-24,31H,5-8,10-19H2,1-3H3,(H,29,32,33)
InChIKeyDPQLINYHCHJJEN-UHFFFAOYSA-N
MW474.69 g/mol
LogP5.20
Rot. Bonds11

About 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione

1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione (PubChem CID 70587503) has the molecular formula C28H46N2O4 and a molecular weight of 474.69 g/mol. Its IUPAC name is 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione
PubChem CID70587503
Molecular FormulaC28H46N2O4
Molecular Weight474.69 g/mol
Exact Mass474.35
IUPAC Name1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione
SMILESCC1CCC2C(C)(C)C2(OCCCC=CCC2C(=O)NC(=O)N2CCC(O)C2CCCCC2)C1
InChIInChI=1S/C28H46N2O4/c1-20-14-15-24-27(2,3)28(24,19-20)34-18-10-5-4-9-13-22-25(32)29-26(33)30(22)17-16-23(31)21-11-7-6-8-12-21/h4,9,20-24,31H,5-8,10-19H2,1-3H3,(H,29,32,33)
InChIKeyDPQLINYHCHJJEN-UHFFFAOYSA-N
XLogP5.20
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione?
The IUPAC name of 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione (CID 70587503) is 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione.
What is the SMILES notation for 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione?
The canonical SMILES for 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione is CC1CCC2C(C)(C)C2(OCCCC=CCC2C(=O)NC(=O)N2CCC(O)C2CCCCC2)C1.
What is the InChIKey of 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione?
The InChIKey is DPQLINYHCHJJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O4/c1-20-14-15-24-27(2,3)28(24,19-20)34-18-10-5-4-9-13-22-25(32)29-26(33)30(22)17-16-23(31)21-11-7-6-8-12-21/h4,9,20-24,31H,5-8,10-19H2,1-3H3,(H,29,32,33).
What are the key properties of 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione?
1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione has a molecular weight of 474.69 g/mol, XLogP of 5.20, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyl-3-hydroxypropyl)-5-[6-[(3,7,7-trimethyl-1-bicyclo[4.1.0]heptanyl)oxy]hex-2-enyl]imidazolidine-2,4-dione is sourced from PubChem (CID 70587503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).