octatriacontan-2-yl dodecanoate

C50H100O2 — CID 174214599

IUPACoctatriacontan-2-yl dodecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C50H100O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-47-49(3)52-50(51)48-46-44-42-39-13-11-9-7-5-2/h49H,4-48H2,1-3H3
InChIKeyHMVTYGKSEXTQJC-UHFFFAOYSA-N
MW733.35 g/mol
LogP18.51
Rot. Bonds46

About octatriacontan-2-yl dodecanoate

octatriacontan-2-yl dodecanoate (PubChem CID 174214599) has the molecular formula C50H100O2 and a molecular weight of 733.35 g/mol. Its IUPAC name is octatriacontan-2-yl dodecanoate.

Molecular Properties

Compound Nameoctatriacontan-2-yl dodecanoate
PubChem CID174214599
Molecular FormulaC50H100O2
Molecular Weight733.35 g/mol
Exact Mass732.77
IUPAC Nameoctatriacontan-2-yl dodecanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C50H100O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-47-49(3)52-50(51)48-46-44-42-39-13-11-9-7-5-2/h49H,4-48H2,1-3H3
InChIKeyHMVTYGKSEXTQJC-UHFFFAOYSA-N
XLogP18.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds46
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.35
LogP ≤ 518.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147
dioctan-2-yl pentanedioate
CID 71404705
CID 165051980
CID 165051980
23-docosanoyloxytetracosanoic acid
CID 133050807
tetradecan-2-yl 6-bromohexanoate
CID 534466
hexadecanoic acid;octan-2-yl decanoate
CID 175161425
13-icosanoyloxytetradecanoic acid
CID 133049913
29-tetradecanoyloxytriacontanoic acid
CID 175500043
pentan-2-yl tetradecanoate
CID 18676710

Frequently Asked Questions

What is the IUPAC name of octatriacontan-2-yl dodecanoate?
The IUPAC name of octatriacontan-2-yl dodecanoate (CID 174214599) is octatriacontan-2-yl dodecanoate.
What is the SMILES notation for octatriacontan-2-yl dodecanoate?
The canonical SMILES for octatriacontan-2-yl dodecanoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)OC(=O)CCCCCCCCCCC.
What is the InChIKey of octatriacontan-2-yl dodecanoate?
The InChIKey is HMVTYGKSEXTQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100O2/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-41-43-45-47-49(3)52-50(51)48-46-44-42-39-13-11-9-7-5-2/h49H,4-48H2,1-3H3.
What are the key properties of octatriacontan-2-yl dodecanoate?
octatriacontan-2-yl dodecanoate has a molecular weight of 733.35 g/mol, XLogP of 18.51, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octatriacontan-2-yl dodecanoate is sourced from PubChem (CID 174214599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).