2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate

C23H30O7-2 — CID 19042578

IUPAC2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCC1CCC(CCCOc2ccc(C3OC(C(=O)[O-])C(C(=O)[O-])O3)cc2)CC1
InChIInChI=1S/C23H32O7/c1-2-4-15-6-8-16(9-7-15)5-3-14-28-18-12-10-17(11-13-18)23-29-19(21(24)25)20(30-23)22(26)27/h10-13,15-16,19-20,23H,2-9,14H2,1H3,(H,24,25)(H,26,27)/p-2
InChIKeyGWUPUMAEAOAEEG-UHFFFAOYSA-L
MW418.49 g/mol
LogP1.73
Rot. Bonds10

About 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate

2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 19042578) has the molecular formula C23H30O7-2 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Name2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate
PubChem CID19042578
Molecular FormulaC23H30O7-2
Molecular Weight418.49 g/mol
Exact Mass418.20
IUPAC Name2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate
SMILESCCCC1CCC(CCCOc2ccc(C3OC(C(=O)[O-])C(C(=O)[O-])O3)cc2)CC1
InChIInChI=1S/C23H32O7/c1-2-4-15-6-8-16(9-7-15)5-3-14-28-18-12-10-17(11-13-18)23-29-19(21(24)25)20(30-23)22(26)27/h10-13,15-16,19-20,23H,2-9,14H2,1H3,(H,24,25)(H,26,27)/p-2
InChIKeyGWUPUMAEAOAEEG-UHFFFAOYSA-L
XLogP1.73
TPSA107.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

[(4R,5R)-5-methoxycarbonyloxy-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
CID 67790159
1-butoxy-4-[3-(4-propylcyclohexyl)propoxy]benzene
CID 19739002
[(4R,5R)-5-methoxycarbonyloxy-2-[4-[(E)-3-(4-propylcyclohexyl)prop-2-enoxy]phenyl]-1,3-dioxolan-4-yl] methyl carbonate
CID 67790675
1-butoxy-4-[3-(4-heptylcyclohexyl)propoxy]benzene
CID 19738947
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
1-[3-(4-nonylcyclohexyl)propoxy]-4-[4-[3-(4-nonylcyclohexyl)propoxy]phenyl]benzene
CID 19738837
1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
trans-(2R,5S)-2-[4-(4-pentoxyphenyl)phenyl]-5-propylcyclohexan-1-one
CID 70371425
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
1-[3-(4-heptylcyclohexyl)propoxy]-4-[(4-propylcyclohexyl)methoxy]benzene
CID 19739250
1-(4-hexylcyclohexyl)-4-[3-(4-hexylcyclohexyl)propoxy]benzene
CID 19738763
1-[3-(4-methylcyclohexyl)propoxy]-4-[4-[3-(4-methylcyclohexyl)propoxy]phenyl]benzene
CID 19738810

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate (CID 19042578) is 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate is CCCC1CCC(CCCOc2ccc(C3OC(C(=O)[O-])C(C(=O)[O-])O3)cc2)CC1.
What is the InChIKey of 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is GWUPUMAEAOAEEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H32O7/c1-2-4-15-6-8-16(9-7-15)5-3-14-28-18-12-10-17(11-13-18)23-29-19(21(24)25)20(30-23)22(26)27/h10-13,15-16,19-20,23H,2-9,14H2,1H3,(H,24,25)(H,26,27)/p-2.
What are the key properties of 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate?
2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 418.49 g/mol, XLogP of 1.73, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-propylcyclohexyl)propoxy]phenyl]-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 19042578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).