bis(2-heptylundecyl) 2-hydroxybutanedioate

C40H78O5 — CID 88811976

IUPACbis(2-heptylundecyl) 2-hydroxybutanedioate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)CC(O)C(=O)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C40H78O5/c1-5-9-13-17-19-23-27-30-36(29-25-21-15-11-7-3)34-44-39(42)33-38(41)40(43)45-35-37(31-26-22-16-12-8-4)32-28-24-20-18-14-10-6-2/h36-38,41H,5-35H2,1-4H3
InChIKeyYGITWGKGJLNISD-UHFFFAOYSA-N
MW639.06 g/mol
LogP12.06
Rot. Bonds35

About bis(2-heptylundecyl) 2-hydroxybutanedioate

bis(2-heptylundecyl) 2-hydroxybutanedioate (PubChem CID 88811976) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is bis(2-heptylundecyl) 2-hydroxybutanedioate.

Molecular Properties

Compound Namebis(2-heptylundecyl) 2-hydroxybutanedioate
PubChem CID88811976
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Namebis(2-heptylundecyl) 2-hydroxybutanedioate
SMILESCCCCCCCCCC(CCCCCCC)COC(=O)CC(O)C(=O)OCC(CCCCCCC)CCCCCCCCC
InChIInChI=1S/C40H78O5/c1-5-9-13-17-19-23-27-30-36(29-25-21-15-11-7-3)34-44-39(42)33-38(41)40(43)45-35-37(31-26-22-16-12-8-4)32-28-24-20-18-14-10-6-2/h36-38,41H,5-35H2,1-4H3
InChIKeyYGITWGKGJLNISD-UHFFFAOYSA-N
XLogP12.06
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 512.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-decyltetradecyl propanoate
CID 160958817
bis(2-hexyldecyl) 2-methylbutanedioate
CID 58805967
2-hexyldecyl hexadecanoate
CID 3017919
[(2S)-2-octyldodecyl] octadecanoate
CID 73415853
[(2R)-2-hexadecylicosyl] octanoate
CID 98094426
2-tetradecyloctadecyl hexadecanoate
CID 3023956
2-octyldodecyl docosanoate
CID 22623513
2-ethyltridecyl propanoate
CID 172787512
2-decylhexadecyl 2-decyloctadecanoate
CID 139900333
2-heptylundecyl 12-hydroxyoctadecanoate
CID 71587273
2-ethylhexyl 3-hexylundecanoate
CID 23148711
2-octyldodecyl 2-methoxyacetate
CID 129279651

Frequently Asked Questions

What is the IUPAC name of bis(2-heptylundecyl) 2-hydroxybutanedioate?
The IUPAC name of bis(2-heptylundecyl) 2-hydroxybutanedioate (CID 88811976) is bis(2-heptylundecyl) 2-hydroxybutanedioate.
What is the SMILES notation for bis(2-heptylundecyl) 2-hydroxybutanedioate?
The canonical SMILES for bis(2-heptylundecyl) 2-hydroxybutanedioate is CCCCCCCCCC(CCCCCCC)COC(=O)CC(O)C(=O)OCC(CCCCCCC)CCCCCCCCC.
What is the InChIKey of bis(2-heptylundecyl) 2-hydroxybutanedioate?
The InChIKey is YGITWGKGJLNISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O5/c1-5-9-13-17-19-23-27-30-36(29-25-21-15-11-7-3)34-44-39(42)33-38(41)40(43)45-35-37(31-26-22-16-12-8-4)32-28-24-20-18-14-10-6-2/h36-38,41H,5-35H2,1-4H3.
What are the key properties of bis(2-heptylundecyl) 2-hydroxybutanedioate?
bis(2-heptylundecyl) 2-hydroxybutanedioate has a molecular weight of 639.06 g/mol, XLogP of 12.06, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-heptylundecyl) 2-hydroxybutanedioate is sourced from PubChem (CID 88811976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).