[2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate

C27H40F2O7 — CID 134244627

IUPAC[2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(OCCC=C(F)F)CC2)CC1
InChIInChI=1S/C27H40F2O7/c1-18(14-30)26(32)35-16-23(17-36-27(33)19(2)15-31)22-7-5-20(6-8-22)21-9-11-24(12-10-21)34-13-3-4-25(28)29/h4,20-24,30-31H,1-3,5-17H2
InChIKeyITCJZUFQKZCVBU-UHFFFAOYSA-N
MW514.61 g/mol
LogP4.34
Rot. Bonds14

About [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate

[2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134244627) has the molecular formula C27H40F2O7 and a molecular weight of 514.61 g/mol. Its IUPAC name is [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134244627
Molecular FormulaC27H40F2O7
Molecular Weight514.61 g/mol
Exact Mass514.27
IUPAC Name[2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(OCCC=C(F)F)CC2)CC1
InChIInChI=1S/C27H40F2O7/c1-18(14-30)26(32)35-16-23(17-36-27(33)19(2)15-31)22-7-5-20(6-8-22)21-9-11-24(12-10-21)34-13-3-4-25(28)29/h4,20-24,30-31H,1-3,5-17H2
InChIKeyITCJZUFQKZCVBU-UHFFFAOYSA-N
XLogP4.34
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate 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 [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 134244627) is [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)CO)C1CCC(C2CCC(OCCC=C(F)F)CC2)CC1.
What is the InChIKey of [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is ITCJZUFQKZCVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40F2O7/c1-18(14-30)26(32)35-16-23(17-36-27(33)19(2)15-31)22-7-5-20(6-8-22)21-9-11-24(12-10-21)34-13-3-4-25(28)29/h4,20-24,30-31H,1-3,5-17H2.
What are the key properties of [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate?
[2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 514.61 g/mol, XLogP of 4.34, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(4,4-difluorobut-3-enoxy)cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134244627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).