[4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate

C33H52O5Si2 — CID 67906108

IUPAC[4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(CCCC)C3C[Si](C)(C)[Si](C)(C)OC3C)cc2)cc1
InChIInChI=1S/C33H52O5Si2/c1-8-10-12-13-14-24-35-28-18-16-27(17-19-28)33(34)37-30-22-20-29(21-23-30)36-32(15-11-9-2)31-25-39(4,5)40(6,7)38-26(31)3/h16-23,26,31-32H,8-15,24-25H2,1-7H3
InChIKeyLFOUAFRCOXNAOZ-UHFFFAOYSA-N
MW584.95 g/mol
LogP9.22
Rot. Bonds15

About [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate

[4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate (PubChem CID 67906108) has the molecular formula C33H52O5Si2 and a molecular weight of 584.95 g/mol. Its IUPAC name is [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate.

Molecular Properties

Compound Name[4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate
PubChem CID67906108
Molecular FormulaC33H52O5Si2
Molecular Weight584.95 g/mol
Exact Mass584.34
IUPAC Name[4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(CCCC)C3C[Si](C)(C)[Si](C)(C)OC3C)cc2)cc1
InChIInChI=1S/C33H52O5Si2/c1-8-10-12-13-14-24-35-28-18-16-27(17-19-28)33(34)37-30-22-20-29(21-23-30)36-32(15-11-9-2)31-25-39(4,5)40(6,7)38-26(31)3/h16-23,26,31-32H,8-15,24-25H2,1-7H3
InChIKeyLFOUAFRCOXNAOZ-UHFFFAOYSA-N
XLogP9.22
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.95
LogP ≤ 59.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-decoxyphenyl) 4-[(2S)-hexan-2-yl]oxybenzoate
CID 40737002
(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-hexan-3-yloxyphenyl) 4-octoxybenzoate
CID 57004302
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate?
The IUPAC name of [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate (CID 67906108) is [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate.
What is the SMILES notation for [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate?
The canonical SMILES for [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate is CCCCCCCOc1ccc(C(=O)Oc2ccc(OC(CCCC)C3C[Si](C)(C)[Si](C)(C)OC3C)cc2)cc1.
What is the InChIKey of [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate?
The InChIKey is LFOUAFRCOXNAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O5Si2/c1-8-10-12-13-14-24-35-28-18-16-27(17-19-28)33(34)37-30-22-20-29(21-23-30)36-32(15-11-9-2)31-25-39(4,5)40(6,7)38-26(31)3/h16-23,26,31-32H,8-15,24-25H2,1-7H3.
What are the key properties of [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate?
[4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate has a molecular weight of 584.95 g/mol, XLogP of 9.22, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,2,3,3,6-pentamethyloxadisilinan-5-yl)pentoxy]phenyl] 4-heptoxybenzoate is sourced from PubChem (CID 67906108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).