butyl 2,4,6,8-tetramethyltriacontanoate

C38H76O2 — CID 90425788

IUPACbutyl 2,4,6,8-tetramethyltriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCC
InChIInChI=1S/C38H76O2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34(3)31-35(4)32-36(5)33-37(6)38(39)40-30-10-8-2/h34-37H,7-33H2,1-6H3
InChIKeyQWVALRUOCCLFOC-UHFFFAOYSA-N
MW565.02 g/mol
LogP13.26
Rot. Bonds31

About butyl 2,4,6,8-tetramethyltriacontanoate

butyl 2,4,6,8-tetramethyltriacontanoate (PubChem CID 90425788) has the molecular formula C38H76O2 and a molecular weight of 565.02 g/mol. Its IUPAC name is butyl 2,4,6,8-tetramethyltriacontanoate.

Molecular Properties

Compound Namebutyl 2,4,6,8-tetramethyltriacontanoate
PubChem CID90425788
Molecular FormulaC38H76O2
Molecular Weight565.02 g/mol
Exact Mass564.58
IUPAC Namebutyl 2,4,6,8-tetramethyltriacontanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCC
InChIInChI=1S/C38H76O2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34(3)31-35(4)32-36(5)33-37(6)38(39)40-30-10-8-2/h34-37H,7-33H2,1-6H3
InChIKeyQWVALRUOCCLFOC-UHFFFAOYSA-N
XLogP13.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds31
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.02
LogP ≤ 513.26
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

butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate
CID 140702492
dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate
CID 118876492
pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate
CID 90426174
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
CID 162928818
butyl 2-methyloctanoate
CID 54180722
methyl (2R,4S)-2,4-dimethylnonanoate
CID 163049093
(2R,4R,6R,8R,10R)-2,4,6,8,10-pentamethyloctacosanoic acid
CID 52921748
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
butyl 3-methyldodecanoate
CID 88963101
dodecyl 2-methylhexanoate
CID 20682052
2,4-dimethyltetradecanoic acid
CID 5282697

Frequently Asked Questions

What is the IUPAC name of butyl 2,4,6,8-tetramethyltriacontanoate?
The IUPAC name of butyl 2,4,6,8-tetramethyltriacontanoate (CID 90425788) is butyl 2,4,6,8-tetramethyltriacontanoate.
What is the SMILES notation for butyl 2,4,6,8-tetramethyltriacontanoate?
The canonical SMILES for butyl 2,4,6,8-tetramethyltriacontanoate is CCCCCCCCCCCCCCCCCCCCCCC(C)CC(C)CC(C)CC(C)C(=O)OCCCC.
What is the InChIKey of butyl 2,4,6,8-tetramethyltriacontanoate?
The InChIKey is QWVALRUOCCLFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O2/c1-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-34(3)31-35(4)32-36(5)33-37(6)38(39)40-30-10-8-2/h34-37H,7-33H2,1-6H3.
What are the key properties of butyl 2,4,6,8-tetramethyltriacontanoate?
butyl 2,4,6,8-tetramethyltriacontanoate has a molecular weight of 565.02 g/mol, XLogP of 13.26, 31 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,4,6,8-tetramethyltriacontanoate is sourced from PubChem (CID 90425788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).