methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate

C31H42O4Si — CID 25228856

IUPACmethyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=C(CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCCC1=O
InChIInChI=1S/C31H42O4Si/c1-31(2,3)36(26-17-9-5-10-18-26,27-19-11-6-12-20-27)35-24-13-7-8-15-25-16-14-21-29(32)28(25)22-23-30(33)34-4/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3
InChIKeyAPULBJUMNUKAAA-UHFFFAOYSA-N
MW506.76 g/mol
LogP6.13
Rot. Bonds12

About methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate

methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate (PubChem CID 25228856) has the molecular formula C31H42O4Si and a molecular weight of 506.76 g/mol. Its IUPAC name is methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate
PubChem CID25228856
Molecular FormulaC31H42O4Si
Molecular Weight506.76 g/mol
Exact Mass506.29
IUPAC Namemethyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate
SMILESCOC(=O)CCC1=C(CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCCC1=O
InChIInChI=1S/C31H42O4Si/c1-31(2,3)36(26-17-9-5-10-18-26,27-19-11-6-12-20-27)35-24-13-7-8-15-25-16-14-21-29(32)28(25)22-23-30(33)34-4/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3
InChIKeyAPULBJUMNUKAAA-UHFFFAOYSA-N
XLogP6.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-[tert-butyl(diphenyl)silyl]oxydodecyl 2-methoxyacetate
CID 10907379
4-[5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]furan-2-yl]butyl acetate
CID 16663523
methyl 12-[(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropoxy]dodecanoate
CID 10256822
5-[tert-butyl(diphenyl)silyl]oxypentyl 2-methylprop-2-enoate
CID 172860642
12-[tert-butyl(diphenyl)silyl]oxydodecan-1-ol
CID 11015684
methyl 12-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-methoxypropoxy]dodecanoate
CID 10257143
methyl 9-[2-[tert-butyl(diphenyl)silyl]oxyethylamino]dodecanoate
CID 10984064
7-[tert-butyl(diphenyl)silyl]oxy-2-methylheptan-2-ol
CID 102173958
methyl (E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylhex-2-enoate
CID 99772672
(2E)-2-benzylidene-5-[tert-butyl(diphenyl)silyl]oxypentanal
CID 71605137
cis-methyl (1S,2R)-2-[5-[tert-butyl(diphenyl)silyl]oxypent-1-en-2-yl]-5-oxocyclopentane-1-carboxylate
CID 11123461
tert-butyl-[3-(5-heptylfuran-2-yl)propoxy]-diphenylsilane
CID 140893830

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate?
The IUPAC name of methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate (CID 25228856) is methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate is COC(=O)CCC1=C(CCCCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCCC1=O.
What is the InChIKey of methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate?
The InChIKey is APULBJUMNUKAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42O4Si/c1-31(2,3)36(26-17-9-5-10-18-26,27-19-11-6-12-20-27)35-24-13-7-8-15-25-16-14-21-29(32)28(25)22-23-30(33)34-4/h5-6,9-12,17-20H,7-8,13-16,21-24H2,1-4H3.
What are the key properties of methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate?
methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate has a molecular weight of 506.76 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[5-[tert-butyl(diphenyl)silyl]oxypentyl]-6-oxocyclohexen-1-yl]propanoate is sourced from PubChem (CID 25228856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).