11,12,13-tris-decyltricos-11-ene

C53H106 — CID 173081565

IUPAC11,12,13-tris-decyltricos-11-ene
SMILESCCCCCCCCCCC(CCCCCCCCCC)=C(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C53H106/c1-6-11-16-21-26-31-36-41-46-51(47-42-37-32-27-22-17-12-7-2)53(50-45-40-35-30-25-20-15-10-5)52(48-43-38-33-28-23-18-13-8-3)49-44-39-34-29-24-19-14-9-4/h51H,6-50H2,1-5H3
InChIKeyOAOHPJZAZRRTSV-UHFFFAOYSA-N
MW743.43 g/mol
LogP20.55
Rot. Bonds46

About 11,12,13-tris-decyltricos-11-ene

11,12,13-tris-decyltricos-11-ene (PubChem CID 173081565) has the molecular formula C53H106 and a molecular weight of 743.43 g/mol. Its IUPAC name is 11,12,13-tris-decyltricos-11-ene.

Molecular Properties

Compound Name11,12,13-tris-decyltricos-11-ene
PubChem CID173081565
Molecular FormulaC53H106
Molecular Weight743.43 g/mol
Exact Mass742.83
IUPAC Name11,12,13-tris-decyltricos-11-ene
SMILESCCCCCCCCCCC(CCCCCCCCCC)=C(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C53H106/c1-6-11-16-21-26-31-36-41-46-51(47-42-37-32-27-22-17-12-7-2)53(50-45-40-35-30-25-20-15-10-5)52(48-43-38-33-28-23-18-13-8-3)49-44-39-34-29-24-19-14-9-4/h51H,6-50H2,1-5H3
InChIKeyOAOHPJZAZRRTSV-UHFFFAOYSA-N
XLogP20.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.43
LogP ≤ 520.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9,10-dioctyloctadec-9-ene
CID 10814462
5,6-dibutyltetradec-5-ene
CID 19866346
2-prop-2-enyloctadecanoic acid
CID 54468209
22,24-di(henicosyl)pentatetracontan-23-one
CID 174350862
9,11-dipentylnonadecan-10-one
CID 174915946
11,13-diheptyltricosan-12-one
CID 175328104
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290

Frequently Asked Questions

What is the IUPAC name of 11,12,13-tris-decyltricos-11-ene?
The IUPAC name of 11,12,13-tris-decyltricos-11-ene (CID 173081565) is 11,12,13-tris-decyltricos-11-ene.
What is the SMILES notation for 11,12,13-tris-decyltricos-11-ene?
The canonical SMILES for 11,12,13-tris-decyltricos-11-ene is CCCCCCCCCCC(CCCCCCCCCC)=C(CCCCCCCCCC)C(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 11,12,13-tris-decyltricos-11-ene?
The InChIKey is OAOHPJZAZRRTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H106/c1-6-11-16-21-26-31-36-41-46-51(47-42-37-32-27-22-17-12-7-2)53(50-45-40-35-30-25-20-15-10-5)52(48-43-38-33-28-23-18-13-8-3)49-44-39-34-29-24-19-14-9-4/h51H,6-50H2,1-5H3.
What are the key properties of 11,12,13-tris-decyltricos-11-ene?
11,12,13-tris-decyltricos-11-ene has a molecular weight of 743.43 g/mol, XLogP of 20.55, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,13-tris-decyltricos-11-ene is sourced from PubChem (CID 173081565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).