octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate

C29H58O2 — CID 162928818

IUPACoctadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC
InChIInChI=1S/C29H58O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-29(30)28(5)25-27(4)24-26(3)7-2/h26-28H,6-25H2,1-5H3/t26-,27-,28-/m1/s1
InChIKeyRVBWYXOYAQXSNX-JCYYIGJDSA-N
MW438.78 g/mol
LogP9.89
Rot. Bonds23

About octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate

octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate (PubChem CID 162928818) has the molecular formula C29H58O2 and a molecular weight of 438.78 g/mol. Its IUPAC name is octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate.

Molecular Properties

Compound Nameoctadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
PubChem CID162928818
Molecular FormulaC29H58O2
Molecular Weight438.78 g/mol
Exact Mass438.44
IUPAC Nameoctadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC
InChIInChI=1S/C29H58O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-29(30)28(5)25-27(4)24-26(3)7-2/h26-28H,6-25H2,1-5H3/t26-,27-,28-/m1/s1
InChIKeyRVBWYXOYAQXSNX-JCYYIGJDSA-N
XLogP9.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.78
LogP ≤ 59.89
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 2,4,6,8-tetramethyltriacontanoate
CID 90425788
dodecyl (Z)-2,4,6,8-tetramethylhexacos-19-enoate
CID 118876492
pentyl (E)-2,4,6,8-tetramethyltetracos-17-enoate
CID 90426174
butyl (Z)-2,4,6,8-tetramethylhexacos-17-enoate
CID 140702492
ethyl (2R,4R)-2,4-dimethylhexanoate
CID 143853541
hexyl 2-methyldodecanoate
CID 174392697
dodecyl 2-methyltetradecanoate
CID 88541423
dodecyl 2-methylhexanoate
CID 20682052
decyl 2-methylhexanoate
CID 86220664
3-hydroxypropyl 2-methylbutanoate;octadecyl 2-methylbutanoate
CID 91132998
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
didodecyl (2S,3S)-2,3-dihydroxybutanedioate
CID 95239962

Frequently Asked Questions

What is the IUPAC name of octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate?
The IUPAC name of octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate (CID 162928818) is octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate.
What is the SMILES notation for octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate?
The canonical SMILES for octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate is CCCCCCCCCCCCCCCCCCOC(=O)[C@H](C)C[C@H](C)C[C@H](C)CC.
What is the InChIKey of octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate?
The InChIKey is RVBWYXOYAQXSNX-JCYYIGJDSA-N. The full InChI is InChI=1S/C29H58O2/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-31-29(30)28(5)25-27(4)24-26(3)7-2/h26-28H,6-25H2,1-5H3/t26-,27-,28-/m1/s1.
What are the key properties of octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate?
octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate has a molecular weight of 438.78 g/mol, XLogP of 9.89, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl (2R,4R,6R)-2,4,6-trimethyloctanoate is sourced from PubChem (CID 162928818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).