bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate

C34H48O6 — CID 142377352

IUPACbis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCOCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCCCOC)cc3)CC2)cc1
InChIInChI=1S/C34H48O6/c1-37-25-9-5-3-7-11-27-13-21-31(22-14-27)39-33(35)29-17-19-30(20-18-29)34(36)40-32-23-15-28(16-24-32)12-8-4-6-10-26-38-2/h13-16,21-24,29-30H,3-12,17-20,25-26H2,1-2H3
InChIKeyCEOOQFBJTFAESB-UHFFFAOYSA-N
MW552.75 g/mol
LogP7.50
Rot. Bonds18

About bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate

bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate (PubChem CID 142377352) has the molecular formula C34H48O6 and a molecular weight of 552.75 g/mol. Its IUPAC name is bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
PubChem CID142377352
Molecular FormulaC34H48O6
Molecular Weight552.75 g/mol
Exact Mass552.35
IUPAC Namebis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
SMILESCOCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCCCOC)cc3)CC2)cc1
InChIInChI=1S/C34H48O6/c1-37-25-9-5-3-7-11-27-13-21-31(22-14-27)39-33(35)29-17-19-30(20-18-29)34(36)40-32-23-15-28(16-24-32)12-8-4-6-10-26-38-2/h13-16,21-24,29-30H,3-12,17-20,25-26H2,1-2H3
InChIKeyCEOOQFBJTFAESB-UHFFFAOYSA-N
XLogP7.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-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

4-[4-(2-methoxyethyl)phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 155329104
4-O-(4-heptylphenyl) 1-O-(4-propylphenyl) cyclohexane-1,4-dicarboxylate
CID 21028985
1-O-(4-hexylphenyl) 4-O-[4-(6-prop-2-enoyloxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate
CID 59386500
CID 159386596
CID 159386596
(4-sulfanylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 173376127
trans-bis(4-pentylphenyl) (1S,3S)-cyclohexane-1,3-dicarboxylate
CID 7154916
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
[4-[2-(4-pentylphenyl)ethynyl]phenyl] 4-propylcyclohexane-1-carboxylate
CID 21057511
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
bis(4-ethoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis[4-(2-hydroxyethoxy)phenyl] cyclohexane-1,4-dicarboxylate;bis(4-methoxycarbonylphenyl) cyclohexane-1,4-dicarboxylate;bis(4-octylphenyl) cyclohexane-1,4-dicarboxylate
CID 158933803
1-methoxy-4-(4-methoxybutyl)benzene
CID 18345059
(4-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037

Frequently Asked Questions

What is the IUPAC name of bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate (CID 142377352) is bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate is COCCCCCCc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(CCCCCCOC)cc3)CC2)cc1.
What is the InChIKey of bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is CEOOQFBJTFAESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O6/c1-37-25-9-5-3-7-11-27-13-21-31(22-14-27)39-33(35)29-17-19-30(20-18-29)34(36)40-32-23-15-28(16-24-32)12-8-4-6-10-26-38-2/h13-16,21-24,29-30H,3-12,17-20,25-26H2,1-2H3.
What are the key properties of bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate?
bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 552.75 g/mol, XLogP of 7.50, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(6-methoxyhexyl)phenyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 142377352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).