bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate

C32H36O6 — CID 102384297

IUPACbis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate
SMILESCCCCCOc1ccc(OC(=O)C23C4C2C2C5C3C4C52C(=O)Oc2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C32H36O6/c1-3-5-7-17-35-19-9-13-21(14-10-19)37-29(33)31-23-25(31)26-24-27(31)28(23)32(24,26)30(34)38-22-15-11-20(12-16-22)36-18-8-6-4-2/h9-16,23-28H,3-8,17-18H2,1-2H3
InChIKeyJCCACSQLSICCOX-UHFFFAOYSA-N
MW516.63 g/mol
LogP6.07
Rot. Bonds14

About bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate

bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate (PubChem CID 102384297) has the molecular formula C32H36O6 and a molecular weight of 516.63 g/mol. Its IUPAC name is bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate.

Molecular Properties

Compound Namebis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate
PubChem CID102384297
Molecular FormulaC32H36O6
Molecular Weight516.63 g/mol
Exact Mass516.25
IUPAC Namebis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate
SMILESCCCCCOc1ccc(OC(=O)C23C4C2C2C5C3C4C52C(=O)Oc2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C32H36O6/c1-3-5-7-17-35-19-9-13-21(14-10-19)37-29(33)31-23-25(31)26-24-27(31)28(23)32(24,26)30(34)38-22-15-11-20(12-16-22)36-18-8-6-4-2/h9-16,23-28H,3-8,17-18H2,1-2H3
InChIKeyJCCACSQLSICCOX-UHFFFAOYSA-N
XLogP6.07
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.63
LogP ≤ 56.07
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-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate with MolForge

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Related Compounds

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CID 21029008
1,4-dipentoxybenzene
CID 18314717
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
(4-hexadecoxyphenyl) prop-2-enoate
CID 141237346

Frequently Asked Questions

What is the IUPAC name of bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate?
The IUPAC name of bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate (CID 102384297) is bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate.
What is the SMILES notation for bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate?
The canonical SMILES for bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate is CCCCCOc1ccc(OC(=O)C23C4C2C2C5C3C4C52C(=O)Oc2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate?
The InChIKey is JCCACSQLSICCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O6/c1-3-5-7-17-35-19-9-13-21(14-10-19)37-29(33)31-23-25(31)26-24-27(31)28(23)32(24,26)30(34)38-22-15-11-20(12-16-22)36-18-8-6-4-2/h9-16,23-28H,3-8,17-18H2,1-2H3.
What are the key properties of bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate?
bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate has a molecular weight of 516.63 g/mol, XLogP of 6.07, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-pentoxyphenyl) pentacyclo[3.3.0.02,4.03,7.06,8]octane-2,6-dicarboxylate is sourced from PubChem (CID 102384297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).