1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

C41H78O4Si2 — CID 10974466

IUPAC1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C41H78O4Si2/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(42)45-40(32-43-46(34(2)3,35(4)5)36(6)7)33-44-47(37(8)9,38(10)11)39(12)13/h18-19,21-22,24-25,27-28,34-40H,14-17,20,23,26,29-33H2,1-13H3/b19-18-,22-21-,25-24-,28-27-
InChIKeyKDMVHNWBBNDCOH-YKIHZAAXSA-N
MW691.24 g/mol
LogP13.43
Rot. Bonds27

About 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate

1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (PubChem CID 10974466) has the molecular formula C41H78O4Si2 and a molecular weight of 691.24 g/mol. Its IUPAC name is 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.

Molecular Properties

Compound Name1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
PubChem CID10974466
Molecular FormulaC41H78O4Si2
Molecular Weight691.24 g/mol
Exact Mass690.54
IUPAC Name1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C41H78O4Si2/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(42)45-40(32-43-46(34(2)3,35(4)5)36(6)7)33-44-47(37(8)9,38(10)11)39(12)13/h18-19,21-22,24-25,27-28,34-40H,14-17,20,23,26,29-33H2,1-13H3/b19-18-,22-21-,25-24-,28-27-
InChIKeyKDMVHNWBBNDCOH-YKIHZAAXSA-N
XLogP13.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.24
LogP ≤ 513.43
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The IUPAC name of 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate (CID 10974466) is 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate.
What is the SMILES notation for 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The canonical SMILES for 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO[Si](C(C)C)(C(C)C)C(C)C)CO[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
The InChIKey is KDMVHNWBBNDCOH-YKIHZAAXSA-N. The full InChI is InChI=1S/C41H78O4Si2/c1-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(42)45-40(32-43-46(34(2)3,35(4)5)36(6)7)33-44-47(37(8)9,38(10)11)39(12)13/h18-19,21-22,24-25,27-28,34-40H,14-17,20,23,26,29-33H2,1-13H3/b19-18-,22-21-,25-24-,28-27-.
What are the key properties of 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate?
1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate has a molecular weight of 691.24 g/mol, XLogP of 13.43, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[tri(propan-2-yl)silyloxy]propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate is sourced from PubChem (CID 10974466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).