bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate

C40H78O6 — CID 87276617

IUPACbis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)(O)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O6/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-45-38(41)35-40(43,44)39(42)46-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-37,43-44H,5-35H2,1-4H3
InChIKeyRCFWTBBTGYUANE-UHFFFAOYSA-N
MW655.06 g/mol
LogP11.38
Rot. Bonds35

About bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate

bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate (PubChem CID 87276617) has the molecular formula C40H78O6 and a molecular weight of 655.06 g/mol. Its IUPAC name is bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate.

Molecular Properties

Compound Namebis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
PubChem CID87276617
Molecular FormulaC40H78O6
Molecular Weight655.06 g/mol
Exact Mass654.58
IUPAC Namebis(16-methylheptadecyl) 2,2-dihydroxybutanedioate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)(O)C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C40H78O6/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-45-38(41)35-40(43,44)39(42)46-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-37,43-44H,5-35H2,1-4H3
InChIKeyRCFWTBBTGYUANE-UHFFFAOYSA-N
XLogP11.38
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.06
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-(8-methylnonoxy)-2-[2-(8-methylnonoxy)-2-oxoethyl]-4-oxobutanoic acid
CID 14228650
tris(8-methylnonyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 86064151
tris(7-methyloctyl) 2-acetyloxypropane-1,2,3-tricarboxylate
CID 87786193
2-hydroxy-2-[2-(7-methyloctoxy)-2-oxoethyl]butanedioic acid
CID 91461249
bis(6-methylheptyl) propanedioate
CID 141192474
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
tris(15-methylhexadecyl) 2-butanoyloxypropane-1,2,3-tricarboxylate
CID 121388126
5-methylhexyl 2,2-dimethylpropanoate
CID 88620729
10-methylundecyl 9-methyldecanoate
CID 139914472
12-methyltridecyl 11-methyldodecanoate
CID 118937186
14-methylpentadecyl 9-methyldecanoate
CID 139914480
6-methylheptyl 2-hydroxyacetate
CID 139509874

Frequently Asked Questions

What is the IUPAC name of bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate?
The IUPAC name of bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate (CID 87276617) is bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate.
What is the SMILES notation for bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate?
The canonical SMILES for bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate is CC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)(O)C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate?
The InChIKey is RCFWTBBTGYUANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O6/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-45-38(41)35-40(43,44)39(42)46-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4/h36-37,43-44H,5-35H2,1-4H3.
What are the key properties of bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate?
bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate has a molecular weight of 655.06 g/mol, XLogP of 11.38, 35 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(16-methylheptadecyl) 2,2-dihydroxybutanedioate is sourced from PubChem (CID 87276617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).