6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate

C27H52O4 — CID 3084706

IUPAC6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate
SMILESCCCCCCCCCCOC(=O)C[C@H](C)CC(C)(C)C(=O)OCCCCCCCC
InChIInChI=1S/C27H52O4/c1-6-8-10-12-14-15-17-18-20-30-25(28)22-24(3)23-27(4,5)26(29)31-21-19-16-13-11-9-7-2/h24H,6-23H2,1-5H3/t24-/m0/s1
InChIKeyHAGASLULNGWJPD-DEOSSOPVSA-N
MW440.71 g/mol
LogP8.02
Rot. Bonds21

About 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate

6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate (PubChem CID 3084706) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate.

Molecular Properties

Compound Name6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate
PubChem CID3084706
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate
SMILESCCCCCCCCCCOC(=O)C[C@H](C)CC(C)(C)C(=O)OCCCCCCCC
InChIInChI=1S/C27H52O4/c1-6-8-10-12-14-15-17-18-20-30-25(28)22-24(3)23-27(4,5)26(29)31-21-19-16-13-11-9-7-2/h24H,6-23H2,1-5H3/t24-/m0/s1
InChIKeyHAGASLULNGWJPD-DEOSSOPVSA-N
XLogP8.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-decoxy-3,5,5-trimethyl-6-oxohexanoate
CID 71331480
tetradecyl 3,5,5-trimethylhexanoate
CID 91693568
tridecyl 2,2-dimethylbutanoate
CID 59651442
1-O-dodecyl 5-O-ethyl 4-ethyl-2,2-dimethylpentanedioate
CID 59893524
heptyl 2,2-dimethylpentanoate
CID 138486216
nonyl 3-methylbutanoate
CID 5463914
pentyl 2,2-dimethylbutanoate
CID 59940538
octyl 3,3,4-trimethylpentanoate
CID 174270900
dipentyl 2,2-dimethylhexadecanedioate
CID 89463288
butyl 3-methyldodecanoate
CID 88963101
dodecyl 3-hydroxybutanoate
CID 18955122
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314

Frequently Asked Questions

What is the IUPAC name of 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate?
The IUPAC name of 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate (CID 3084706) is 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate.
What is the SMILES notation for 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate?
The canonical SMILES for 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate is CCCCCCCCCCOC(=O)C[C@H](C)CC(C)(C)C(=O)OCCCCCCCC.
What is the InChIKey of 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate?
The InChIKey is HAGASLULNGWJPD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H52O4/c1-6-8-10-12-14-15-17-18-20-30-25(28)22-24(3)23-27(4,5)26(29)31-21-19-16-13-11-9-7-2/h24H,6-23H2,1-5H3/t24-/m0/s1.
What are the key properties of 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate?
6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate has a molecular weight of 440.71 g/mol, XLogP of 8.02, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-decyl 1-O-octyl (4R)-2,2,4-trimethylhexanedioate is sourced from PubChem (CID 3084706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).