[dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate

C38H72O4Si — CID 170848581

IUPAC[dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=O)O[Si](C)(C)OC(=O)C=CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O4Si/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39)41-43(3,4)42-38(40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3
InChIKeySMJAFAMAKURWJN-UHFFFAOYSA-N
MW621.08 g/mol
LogP12.85
Rot. Bonds32

About [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate

[dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate (PubChem CID 170848581) has the molecular formula C38H72O4Si and a molecular weight of 621.08 g/mol. Its IUPAC name is [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate.

Molecular Properties

Compound Name[dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate
PubChem CID170848581
Molecular FormulaC38H72O4Si
Molecular Weight621.08 g/mol
Exact Mass620.52
IUPAC Name[dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate
SMILESCCCCCCCCCCCCCCCC=CC(=O)O[Si](C)(C)OC(=O)C=CCCCCCCCCCCCCCCC
InChIInChI=1S/C38H72O4Si/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39)41-43(3,4)42-38(40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3
InChIKeySMJAFAMAKURWJN-UHFFFAOYSA-N
XLogP12.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.08
LogP ≤ 512.85
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

undec-2-enoyl undec-2-enoate
CID 54428963
heptyl icos-2-enoate
CID 91580884
butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
tetratriacontyl icos-2-enoate
CID 175935411
tetradecyl tetradec-2-enoate
CID 71404583
pentadecyl icos-2-enoate
CID 175935360
icosa-2,12-dienoic acid
CID 174301675
trimethylsilyl hex-2-enoate
CID 598634
icosa-2,11-dienoic acid
CID 54537818
dec-2-enyl dec-2-enoate
CID 74409769
ethyl (E)-octadec-2-enoate
CID 10913939

Frequently Asked Questions

What is the IUPAC name of [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate?
The IUPAC name of [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate (CID 170848581) is [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate.
What is the SMILES notation for [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate?
The canonical SMILES for [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate is CCCCCCCCCCCCCCCC=CC(=O)O[Si](C)(C)OC(=O)C=CCCCCCCCCCCCCCCC.
What is the InChIKey of [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate?
The InChIKey is SMJAFAMAKURWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72O4Si/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37(39)41-43(3,4)42-38(40)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h33-36H,5-32H2,1-4H3.
What are the key properties of [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate?
[dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate has a molecular weight of 621.08 g/mol, XLogP of 12.85, 32 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [dimethyl(octadec-2-enoyloxy)silyl] octadec-2-enoate is sourced from PubChem (CID 170848581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).