4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate

C37H56O6 — CID 59498900

IUPAC4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate
SMILESC=C(CC)OC(=O)C1CCC(C(=O)OC2CCC(C3CCC(OCCCCCCOc4ccc(C)cc4)CC3)CC2)CC1
InChIInChI=1S/C37H56O6/c1-4-28(3)42-36(38)31-11-13-32(14-12-31)37(39)43-35-23-17-30(18-24-35)29-15-21-34(22-16-29)41-26-8-6-5-7-25-40-33-19-9-27(2)10-20-33/h9-10,19-20,29-32,34-35H,3-8,11-18,21-26H2,1-2H3
InChIKeyIWZAUCXDAFRCON-UHFFFAOYSA-N
MW596.85 g/mol
LogP8.88
Rot. Bonds15

About 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate

4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate (PubChem CID 59498900) has the molecular formula C37H56O6 and a molecular weight of 596.85 g/mol. Its IUPAC name is 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate
PubChem CID59498900
Molecular FormulaC37H56O6
Molecular Weight596.85 g/mol
Exact Mass596.41
IUPAC Name4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate
SMILESC=C(CC)OC(=O)C1CCC(C(=O)OC2CCC(C3CCC(OCCCCCCOc4ccc(C)cc4)CC3)CC2)CC1
InChIInChI=1S/C37H56O6/c1-4-28(3)42-36(38)31-11-13-32(14-12-31)37(39)43-35-23-17-30(18-24-35)29-15-21-34(22-16-29)41-26-8-6-5-7-25-40-33-19-9-27(2)10-20-33/h9-10,19-20,29-32,34-35H,3-8,11-18,21-26H2,1-2H3
InChIKeyIWZAUCXDAFRCON-UHFFFAOYSA-N
XLogP8.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.85
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate with MolForge

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Related Compounds

[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] 4-(but-3-enylperoxymethyl)cyclohexane-1-carboxylate
CID 88591300
1-methyl-4-[6-[4-[4-[4-(4-methylcyclohexyl)cyclohexyl]oxybutoxy]cyclohexyl]oxyhexoxy]benzene
CID 59265557
1-[7-[4-[4-(4-ethylcyclohexyl)cyclohexyl]cyclohexyl]oxyhept-1-en-2-ylperoxy]-4-methylbenzene
CID 59265441
1-(2-cyclopropyloxyethoxy)-4-methylbenzene
CID 153135187
[(3Z)-5-[4-(6-prop-2-enoyloxyhexoxy)cyclohexanecarbonyl]oxyhexa-1,3,5-trien-2-yl] 4-heptoxybenzoate
CID 142363253
[4-[4-(4-butoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-(2,3-difluoro-4-methylphenyl)cyclohexane-1-carboxylate
CID 58453603
[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592
[4-[6-[4-(4-methylcyclohexyl)cyclohexyl]oxyhexoxy]cyclohexyl] 4-(2-heptoxyethylperoxymethyl)cyclohexane-1-carboxylate
CID 59982562
1-methyl-4-[[4-[3-(4-methylcyclohexyl)oxypropoxy]phenoxy]methyl]benzene
CID 59265586
ethyl 4-(4-heptoxyphenyl)-4-hydroxycyclohexane-1-carboxylate
CID 19986715
[4-[4-[4-(6-methoxycarbonyloxyhexoxy)benzoyl]oxycyclohexyl]cyclohexyl] 4-(6-methoxycarbonyloxyhexoxy)benzoate
CID 102155991
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416

Frequently Asked Questions

What is the IUPAC name of 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate (CID 59498900) is 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate is C=C(CC)OC(=O)C1CCC(C(=O)OC2CCC(C3CCC(OCCCCCCOc4ccc(C)cc4)CC3)CC2)CC1.
What is the InChIKey of 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate?
The InChIKey is IWZAUCXDAFRCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H56O6/c1-4-28(3)42-36(38)31-11-13-32(14-12-31)37(39)43-35-23-17-30(18-24-35)29-15-21-34(22-16-29)41-26-8-6-5-7-25-40-33-19-9-27(2)10-20-33/h9-10,19-20,29-32,34-35H,3-8,11-18,21-26H2,1-2H3.
What are the key properties of 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate?
4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate has a molecular weight of 596.85 g/mol, XLogP of 8.88, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-but-1-en-2-yl 1-O-[4-[4-[6-(4-methylphenoxy)hexoxy]cyclohexyl]cyclohexyl] cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 59498900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).