bis(2-hexyldecyl) 2-methylbutanedioate

C37H72O4 — CID 58805967

IUPACbis(2-hexyldecyl) 2-methylbutanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CC(C)C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C37H72O4/c1-6-10-14-18-20-24-28-34(26-22-16-12-8-3)31-40-36(38)30-33(5)37(39)41-32-35(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h33-35H,6-32H2,1-5H3
InChIKeyJSPZXUQQWDSRFS-UHFFFAOYSA-N
MW580.98 g/mol
LogP11.77
Rot. Bonds31

About bis(2-hexyldecyl) 2-methylbutanedioate

bis(2-hexyldecyl) 2-methylbutanedioate (PubChem CID 58805967) has the molecular formula C37H72O4 and a molecular weight of 580.98 g/mol. Its IUPAC name is bis(2-hexyldecyl) 2-methylbutanedioate.

Molecular Properties

Compound Namebis(2-hexyldecyl) 2-methylbutanedioate
PubChem CID58805967
Molecular FormulaC37H72O4
Molecular Weight580.98 g/mol
Exact Mass580.54
IUPAC Namebis(2-hexyldecyl) 2-methylbutanedioate
SMILESCCCCCCCCC(CCCCCC)COC(=O)CC(C)C(=O)OCC(CCCCCC)CCCCCCCC
InChIInChI=1S/C37H72O4/c1-6-10-14-18-20-24-28-34(26-22-16-12-8-3)31-40-36(38)30-33(5)37(39)41-32-35(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h33-35H,6-32H2,1-5H3
InChIKeyJSPZXUQQWDSRFS-UHFFFAOYSA-N
XLogP11.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds31
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 511.77
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

bis(2-heptylundecyl) 2-hydroxybutanedioate
CID 88811976
2-decyltetradecyl propanoate
CID 160958817
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
2-hexyldecyl hexadecanoate
CID 3017919
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-methylpropyl 3-dodecylheptadecanoate
CID 23148747
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
2-propyldecyl 3-phosphanyloxybutanoate
CID 19783889
2-octyldodecyl 2-methoxyacetate
CID 129279651

Frequently Asked Questions

What is the IUPAC name of bis(2-hexyldecyl) 2-methylbutanedioate?
The IUPAC name of bis(2-hexyldecyl) 2-methylbutanedioate (CID 58805967) is bis(2-hexyldecyl) 2-methylbutanedioate.
What is the SMILES notation for bis(2-hexyldecyl) 2-methylbutanedioate?
The canonical SMILES for bis(2-hexyldecyl) 2-methylbutanedioate is CCCCCCCCC(CCCCCC)COC(=O)CC(C)C(=O)OCC(CCCCCC)CCCCCCCC.
What is the InChIKey of bis(2-hexyldecyl) 2-methylbutanedioate?
The InChIKey is JSPZXUQQWDSRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72O4/c1-6-10-14-18-20-24-28-34(26-22-16-12-8-3)31-40-36(38)30-33(5)37(39)41-32-35(27-23-17-13-9-4)29-25-21-19-15-11-7-2/h33-35H,6-32H2,1-5H3.
What are the key properties of bis(2-hexyldecyl) 2-methylbutanedioate?
bis(2-hexyldecyl) 2-methylbutanedioate has a molecular weight of 580.98 g/mol, XLogP of 11.77, 31 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-hexyldecyl) 2-methylbutanedioate is sourced from PubChem (CID 58805967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).