3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate

C40H60O3Si — CID 140827410

IUPAC3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCCCC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C40H60O3Si/c1-6-7-10-16-33-22-26-35(27-23-33)36-28-24-34(25-29-36)17-15-30-42-39(41)32(2)31-43-44(40(3,4)5,37-18-11-8-12-19-37)38-20-13-9-14-21-38/h8-9,11-14,18-21,33-36H,2,6-7,10,15-17,22-31H2,1,3-5H3
InChIKeyIPASECNJJDUWFJ-UHFFFAOYSA-N
MW617.00 g/mol
LogP9.64
Rot. Bonds15

About 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate

3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate (PubChem CID 140827410) has the molecular formula C40H60O3Si and a molecular weight of 617.00 g/mol. Its IUPAC name is 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate.

Molecular Properties

Compound Name3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate
PubChem CID140827410
Molecular FormulaC40H60O3Si
Molecular Weight617.00 g/mol
Exact Mass616.43
IUPAC Name3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate
SMILESC=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCCCC1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C40H60O3Si/c1-6-7-10-16-33-22-26-35(27-23-33)36-28-24-34(25-29-36)17-15-30-42-39(41)32(2)31-43-44(40(3,4)5,37-18-11-8-12-19-37)38-20-13-9-14-21-38/h8-9,11-14,18-21,33-36H,2,6-7,10,15-17,22-31H2,1,3-5H3
InChIKeyIPASECNJJDUWFJ-UHFFFAOYSA-N
XLogP9.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.00
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate with MolForge

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Related Compounds

[4-(4-decylcyclohexyl)cyclohexyl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate
CID 140827420
2-[3-[2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoyloxy]ethoxy]-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate
CID 140881260
2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoic acid
CID 67253789
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 175819406
tert-butyl-[(4-octoxycyclohexyl)methoxy]-diphenylsilane
CID 163204350
5-[dimethyl-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]silyl]pentyl 2-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxymethyl]prop-2-enoate
CID 148578510
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
(3R,4R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hexyl-4-hydroxy-5-methyloxolan-2-one
CID 154446767
tert-butyl-(2-chloroprop-2-enoxy)-diphenylsilane
CID 138969032
[(2S,3R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-decyloxan-3-yl] acetate
CID 101031088
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate?
The IUPAC name of 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate (CID 140827410) is 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate.
What is the SMILES notation for 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate?
The canonical SMILES for 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate is C=C(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)OCCCC1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate?
The InChIKey is IPASECNJJDUWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H60O3Si/c1-6-7-10-16-33-22-26-35(27-23-33)36-28-24-34(25-29-36)17-15-30-42-39(41)32(2)31-43-44(40(3,4)5,37-18-11-8-12-19-37)38-20-13-9-14-21-38/h8-9,11-14,18-21,33-36H,2,6-7,10,15-17,22-31H2,1,3-5H3.
What are the key properties of 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate?
3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate has a molecular weight of 617.00 g/mol, XLogP of 9.64, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-pentylcyclohexyl)cyclohexyl]propyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoate is sourced from PubChem (CID 140827410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).