CID 21133658

C68H111O17Si4 — CID 21133658

IUPAC—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(C)CC1C2CC(CC2C(=O)OCCO[Si]2(C)C[Si](C)C[Si](C)C[Si](C)C2)C1C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O
InChIInChI=1S/C68H111O17Si4/c1-18-37(4)58(72)84-66(10,11)21-22-67(12,13)85-59(73)38(5)25-44-43-26-40(28-46(43)60(74)79-23-24-81-89(17)35-87(15)33-86(14)34-88(16)36-89)50(44)55-56(64(78)82-63(55)77)52-45-27-41(29-47(45)61(75)83-65(7,8)9)51(52)49-39(6)42-30-48(49)54(53(42)57(70)71)62(76)80-32-68(19-2,20-3)31-69/h37-56,69H,18-36H2,1-17H3,(H,70,71)
InChIKeyUKNOTFRGXFONAX-UHFFFAOYSA-N
MW1312.96 g/mol
LogP11.16
Rot. Bonds26

About CID 21133658

CID 21133658 (PubChem CID 21133658) has the molecular formula C68H111O17Si4 and a molecular weight of 1312.96 g/mol.

Molecular Properties

Compound NameCID 21133658
PubChem CID21133658
Molecular FormulaC68H111O17Si4
Molecular Weight1312.96 g/mol
Exact Mass1311.69
IUPAC Name—
SMILESCCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(C)CC1C2CC(CC2C(=O)OCCO[Si]2(C)C[Si](C)C[Si](C)C[Si](C)C2)C1C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O
InChIInChI=1S/C68H111O17Si4/c1-18-37(4)58(72)84-66(10,11)21-22-67(12,13)85-59(73)38(5)25-44-43-26-40(28-46(43)60(74)79-23-24-81-89(17)35-87(15)33-86(14)34-88(16)36-89)50(44)55-56(64(78)82-63(55)77)52-45-27-41(29-47(45)61(75)83-65(7,8)9)51(52)49-39(6)42-30-48(49)54(53(42)57(70)71)62(76)80-32-68(19-2,20-3)31-69/h37-56,69H,18-36H2,1-17H3,(H,70,71)
InChIKeyUKNOTFRGXFONAX-UHFFFAOYSA-N
XLogP11.16
TPSA241.63 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001312.96
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 21133658?
The IUPAC name of CID 21133658 (CID 21133658) is not available.
What is the SMILES notation for CID 21133658?
The canonical SMILES for CID 21133658 is CCC(C)C(=O)OC(C)(C)CCC(C)(C)OC(=O)C(C)CC1C2CC(CC2C(=O)OCCO[Si]2(C)C[Si](C)C[Si](C)C[Si](C)C2)C1C1C(=O)OC(=O)C1C1C2CC(CC2C(=O)OC(C)(C)C)C1C1C(C)C2CC1C(C(=O)OCC(CC)(CC)CO)C2C(=O)O.
What is the InChIKey of CID 21133658?
The InChIKey is UKNOTFRGXFONAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H111O17Si4/c1-18-37(4)58(72)84-66(10,11)21-22-67(12,13)85-59(73)38(5)25-44-43-26-40(28-46(43)60(74)79-23-24-81-89(17)35-87(15)33-86(14)34-88(16)36-89)50(44)55-56(64(78)82-63(55)77)52-45-27-41(29-47(45)61(75)83-65(7,8)9)51(52)49-39(6)42-30-48(49)54(53(42)57(70)71)62(76)80-32-68(19-2,20-3)31-69/h37-56,69H,18-36H2,1-17H3,(H,70,71).
What are the key properties of CID 21133658?
CID 21133658 has a molecular weight of 1312.96 g/mol, XLogP of 11.16, 26 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 21133658 is sourced from PubChem (CID 21133658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).