36-methylheptatriacontyl dodecanoate

C50H100O2 — CID 170564142

IUPAC36-methylheptatriacontyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C50H100O2/c1-4-5-6-7-8-34-38-41-44-47-50(51)52-48-45-42-39-36-33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-35-37-40-43-46-49(2)3/h49H,4-48H2,1-3H3
InChIKeyUDAKEBQXVWEHBC-UHFFFAOYSA-N
MW733.35 g/mol
LogP18.37
Rot. Bonds46

About 36-methylheptatriacontyl dodecanoate

36-methylheptatriacontyl dodecanoate (PubChem CID 170564142) has the molecular formula C50H100O2 and a molecular weight of 733.35 g/mol. Its IUPAC name is 36-methylheptatriacontyl dodecanoate.

Molecular Properties

Compound Name36-methylheptatriacontyl dodecanoate
PubChem CID170564142
Molecular FormulaC50H100O2
Molecular Weight733.35 g/mol
Exact Mass732.77
IUPAC Name36-methylheptatriacontyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C50H100O2/c1-4-5-6-7-8-34-38-41-44-47-50(51)52-48-45-42-39-36-33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-35-37-40-43-46-49(2)3/h49H,4-48H2,1-3H3
InChIKeyUDAKEBQXVWEHBC-UHFFFAOYSA-N
XLogP18.37
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 ≤ 518.37
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

9-methyldecyl decanoate
CID 139914420
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909
18-methylnonadecyl hexanoate
CID 141224770

Frequently Asked Questions

What is the IUPAC name of 36-methylheptatriacontyl dodecanoate?
The IUPAC name of 36-methylheptatriacontyl dodecanoate (CID 170564142) is 36-methylheptatriacontyl dodecanoate.
What is the SMILES notation for 36-methylheptatriacontyl dodecanoate?
The canonical SMILES for 36-methylheptatriacontyl dodecanoate is CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 36-methylheptatriacontyl dodecanoate?
The InChIKey is UDAKEBQXVWEHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H100O2/c1-4-5-6-7-8-34-38-41-44-47-50(51)52-48-45-42-39-36-33-31-29-27-25-23-21-19-17-15-13-11-9-10-12-14-16-18-20-22-24-26-28-30-32-35-37-40-43-46-49(2)3/h49H,4-48H2,1-3H3.
What are the key properties of 36-methylheptatriacontyl dodecanoate?
36-methylheptatriacontyl dodecanoate has a molecular weight of 733.35 g/mol, XLogP of 18.37, 46 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 36-methylheptatriacontyl dodecanoate is sourced from PubChem (CID 170564142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).