butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate

C22H40O4Si — CID 11133051

IUPACbutyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCOC(=O)CCCCCCC1=C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C22H40O4Si/c1-7-8-15-25-21(24)14-12-10-9-11-13-18-16-19(17-20(18)23)26-27(5,6)22(2,3)4/h16,19H,7-15,17H2,1-6H3/t19-/m0/s1
InChIKeySIDMVBZFKVNTRB-IBGZPJMESA-N
MW396.64 g/mol
LogP5.96
Rot. Bonds12

About butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate

butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate (PubChem CID 11133051) has the molecular formula C22H40O4Si and a molecular weight of 396.64 g/mol. Its IUPAC name is butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate.

Molecular Properties

Compound Namebutyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
PubChem CID11133051
Molecular FormulaC22H40O4Si
Molecular Weight396.64 g/mol
Exact Mass396.27
IUPAC Namebutyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
SMILESCCCCOC(=O)CCCCCCC1=C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O
InChIInChI=1S/C22H40O4Si/c1-7-8-15-25-21(24)14-12-10-9-11-13-18-16-19(17-20(18)23)26-27(5,6)22(2,3)4/h16,19H,7-15,17H2,1-6H3/t19-/m0/s1
InChIKeySIDMVBZFKVNTRB-IBGZPJMESA-N
XLogP5.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 55.96
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 butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate with MolForge

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Related Compounds

ethyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]sulfanylheptanoate
CID 22827429
dibutyl heptadecanedioate
CID 87117348
6-(3-methoxy-5-oxocyclopenten-1-yl)hexanoic acid
CID 54505198
benzyl 7-[(3R)-5-oxo-3-phenylmethoxycyclopenten-1-yl]heptanoate
CID 146201114
butyl dodecanoate;stannane
CID 173127459
butyl nonadecanoate
CID 3015296
butyl octadecanoate;stannane
CID 173304092
butyl pentacosanoate
CID 54548273
butyl hexadecanoate;oxirane
CID 174596591
1-O-butyl 6-O-decyl hexanedioate
CID 3018277
1-O-butyl 7-O-dodecyl heptanedioate
CID 91732656
butyl octadecanoate;octyl hexadecanoate
CID 175006742

Frequently Asked Questions

What is the IUPAC name of butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?
The IUPAC name of butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate (CID 11133051) is butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate.
What is the SMILES notation for butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?
The canonical SMILES for butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate is CCCCOC(=O)CCCCCCC1=C[C@H](O[Si](C)(C)C(C)(C)C)CC1=O.
What is the InChIKey of butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?
The InChIKey is SIDMVBZFKVNTRB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H40O4Si/c1-7-8-15-25-21(24)14-12-10-9-11-13-18-16-19(17-20(18)23)26-27(5,6)22(2,3)4/h16,19H,7-15,17H2,1-6H3/t19-/m0/s1.
What are the key properties of butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate?
butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate has a molecular weight of 396.64 g/mol, XLogP of 5.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate is sourced from PubChem (CID 11133051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).