[di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate

C33H54O7Si — CID 18608443

IUPAC[di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate
SMILESCCCCC(=O)O[Si](CCCOc1ccc(C2CCC(CCC)CC2)cc1)(OC(=O)CCCC)OC(=O)CCCC
InChIInChI=1S/C33H54O7Si/c1-5-9-14-31(34)38-41(39-32(35)15-10-6-2,40-33(36)16-11-7-3)26-12-25-37-30-23-21-29(22-24-30)28-19-17-27(13-8-4)18-20-28/h21-24,27-28H,5-20,25-26H2,1-4H3
InChIKeyCTOOSBYPDMYLAG-UHFFFAOYSA-N
MW590.87 g/mol
LogP8.67
Rot. Bonds20

About [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate

[di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate (PubChem CID 18608443) has the molecular formula C33H54O7Si and a molecular weight of 590.87 g/mol. Its IUPAC name is [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate.

Molecular Properties

Compound Name[di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate
PubChem CID18608443
Molecular FormulaC33H54O7Si
Molecular Weight590.87 g/mol
Exact Mass590.36
IUPAC Name[di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate
SMILESCCCCC(=O)O[Si](CCCOc1ccc(C2CCC(CCC)CC2)cc1)(OC(=O)CCCC)OC(=O)CCCC
InChIInChI=1S/C33H54O7Si/c1-5-9-14-31(34)38-41(39-32(35)15-10-6-2,40-33(36)16-11-7-3)26-12-25-37-30-23-21-29(22-24-30)28-19-17-27(13-8-4)18-20-28/h21-24,27-28H,5-20,25-26H2,1-4H3
InChIKeyCTOOSBYPDMYLAG-UHFFFAOYSA-N
XLogP8.67
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,9-bis[4-(4-butoxyphenyl)cyclohexyl]nonan-5-one
CID 70444369
1-O-ethyl 4-O-[6-[4-(4-propylcyclohexyl)phenoxy]hexyl] butanedioate
CID 58027851
1-(2-methoxyethoxy)-4-(4-propylcyclohexyl)benzene
CID 21043309
6-[4-(4-propylcyclohexyl)phenoxy]hexan-1-ol
CID 67066834
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
tribromo-[3-[4-(4-pentylcyclohexyl)phenoxy]propyl]silane
CID 57086062
dichloro-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silane
CID 123271377
1-(6-phenoxyhexoxy)-4-(4-propylcyclohexyl)benzene
CID 102047471
trichloro-[3-[4-(4-decylcyclohexyl)phenoxy]propyl]silane
CID 57282253
1,4-bis[10-[4-(4-pentylcyclohexyl)phenoxy]decoxy]benzene
CID 102012139
1-dodecoxy-4-(4-pentylcyclohexyl)benzene
CID 59711339
1-(4-pentylcyclohexyl)-4-[12-[4-(4-pentylcyclohexyl)phenoxy]dodecoxy]benzene
CID 59583298

Frequently Asked Questions

What is the IUPAC name of [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate?
The IUPAC name of [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate (CID 18608443) is [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate.
What is the SMILES notation for [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate?
The canonical SMILES for [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate is CCCCC(=O)O[Si](CCCOc1ccc(C2CCC(CCC)CC2)cc1)(OC(=O)CCCC)OC(=O)CCCC.
What is the InChIKey of [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate?
The InChIKey is CTOOSBYPDMYLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H54O7Si/c1-5-9-14-31(34)38-41(39-32(35)15-10-6-2,40-33(36)16-11-7-3)26-12-25-37-30-23-21-29(22-24-30)28-19-17-27(13-8-4)18-20-28/h21-24,27-28H,5-20,25-26H2,1-4H3.
What are the key properties of [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate?
[di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate has a molecular weight of 590.87 g/mol, XLogP of 8.67, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [di(pentanoyloxy)-[3-[4-(4-propylcyclohexyl)phenoxy]propyl]silyl] pentanoate is sourced from PubChem (CID 18608443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).