6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate

C31H60O4 — CID 3023049

IUPAC6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)C(C)CCC(=O)OCCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-6-8-10-12-14-16-17-19-21-23-27-35-30(33)31(4,5)28(3)24-25-29(32)34-26-22-20-18-15-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyQBIBYVBOHBSHKR-UHFFFAOYSA-N
MW496.82 g/mol
LogP9.58
Rot. Bonds25

About 6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate

6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate (PubChem CID 3023049) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is 6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate.

Molecular Properties

Compound Name6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate
PubChem CID3023049
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate
SMILESCCCCCCCCCCCCOC(=O)C(C)(C)C(C)CCC(=O)OCCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-6-8-10-12-14-16-17-19-21-23-27-35-30(33)31(4,5)28(3)24-25-29(32)34-26-22-20-18-15-13-11-9-7-2/h28H,6-27H2,1-5H3
InChIKeyQBIBYVBOHBSHKR-UHFFFAOYSA-N
XLogP9.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.58
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

16-methylheptadecyl 2,2,3-trimethylhexanoate
CID 19704601
didecyl 3,12-didecyl-2,2,13,13-tetramethyltetradecanedioate
CID 140868250
nonyl 4-methyldodecanoate
CID 135391572
octadecyl 4,4-dimethylpentanoate
CID 174604601
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
dipentyl 4-propan-2-ylheptadecanedioate
CID 87116716
dihexyl (2R)-2-aminopentanedioate
CID 87498981
dioctadecyl 2-aminopentanedioate
CID 10078023
1-O-decyl 4-O-(4-methylpentyl) butanedioate
CID 91702254
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965

Frequently Asked Questions

What is the IUPAC name of 6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate?
The IUPAC name of 6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate (CID 3023049) is 6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate.
What is the SMILES notation for 6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate?
The canonical SMILES for 6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate is CCCCCCCCCCCCOC(=O)C(C)(C)C(C)CCC(=O)OCCCCCCCCCC.
What is the InChIKey of 6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate?
The InChIKey is QBIBYVBOHBSHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60O4/c1-6-8-10-12-14-16-17-19-21-23-27-35-30(33)31(4,5)28(3)24-25-29(32)34-26-22-20-18-15-13-11-9-7-2/h28H,6-27H2,1-5H3.
What are the key properties of 6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate?
6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate has a molecular weight of 496.82 g/mol, XLogP of 9.58, 25 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-dodecyl 2,2,3-trimethylhexanedioate is sourced from PubChem (CID 3023049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).