[4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate

C21H30O6 — CID 21044800

IUPAC[4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCC1CCC(OC(=O)C2CCC(COC(=O)C=C)CC2)CC1
InChIInChI=1S/C21H30O6/c1-3-19(22)25-13-15-5-9-17(10-6-15)21(24)27-18-11-7-16(8-12-18)14-26-20(23)4-2/h3-4,15-18H,1-2,5-14H2
InChIKeyXYALITMGMDNUPF-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.35
Rot. Bonds8

About [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate

[4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate (PubChem CID 21044800) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
PubChem CID21044800
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name[4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate
SMILESC=CC(=O)OCC1CCC(OC(=O)C2CCC(COC(=O)C=C)CC2)CC1
InChIInChI=1S/C21H30O6/c1-3-19(22)25-13-15-5-9-17(10-6-15)21(24)27-18-11-7-16(8-12-18)14-26-20(23)4-2/h3-4,15-18H,1-2,5-14H2
InChIKeyXYALITMGMDNUPF-UHFFFAOYSA-N
XLogP3.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate (CID 21044800) is [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate is C=CC(=O)OCC1CCC(OC(=O)C2CCC(COC(=O)C=C)CC2)CC1.
What is the InChIKey of [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
The InChIKey is XYALITMGMDNUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-3-19(22)25-13-15-5-9-17(10-6-15)21(24)27-18-11-7-16(8-12-18)14-26-20(23)4-2/h3-4,15-18H,1-2,5-14H2.
What are the key properties of [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate?
[4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-enoyloxymethyl)cyclohexyl] 4-(prop-2-enoyloxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 21044800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).