bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate

C74H146O7 — CID 174957190

IUPACbis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCC(C)C.CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O5.C34H68O2/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4;1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h36-38,41H,5-35H2,1-4H3;3-33H2,1-2H3
InChIKeyPTAVQOQHVZRWGK-UHFFFAOYSA-N
MW1147.97 g/mol
LogP24.33
Rot. Bonds66

About bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate

bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate (PubChem CID 174957190) has the molecular formula C74H146O7 and a molecular weight of 1147.97 g/mol. Its IUPAC name is bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate.

Molecular Properties

Compound Namebis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate
PubChem CID174957190
Molecular FormulaC74H146O7
Molecular Weight1147.97 g/mol
Exact Mass1147.11
IUPAC Namebis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate
SMILESCC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCC(C)C.CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C40H78O5.C34H68O2/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4;1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h36-38,41H,5-35H2,1-4H3;3-33H2,1-2H3
InChIKeyPTAVQOQHVZRWGK-UHFFFAOYSA-N
XLogP24.33
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds66
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001147.97
LogP ≤ 524.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-methyldecyl decanoate
CID 139914420
36-methylheptatriacontyl dodecanoate
CID 170564142
decyl 16-methylheptadecanoate
CID 3024804
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
bis(8-methylnonyl) hexanedioate;dioctyl decanedioate;dioctyl nonanedioate
CID 158265833
9-methyldecyl tridecanoate
CID 139914424
12-methyltridecyl heptadecanoate
CID 56935909

Frequently Asked Questions

What is the IUPAC name of bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate?
The IUPAC name of bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate (CID 174957190) is bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate.
What is the SMILES notation for bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate?
The canonical SMILES for bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate is CC(C)CCCCCCCCCCCCCCCOC(=O)CC(O)C(=O)OCCCCCCCCCCCCCCCC(C)C.CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate?
The InChIKey is PTAVQOQHVZRWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O5.C34H68O2/c1-36(2)31-27-23-19-15-11-7-5-9-13-17-21-25-29-33-44-39(42)35-38(41)40(43)45-34-30-26-22-18-14-10-6-8-12-16-20-24-28-32-37(3)4;1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h36-38,41H,5-35H2,1-4H3;3-33H2,1-2H3.
What are the key properties of bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate?
bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate has a molecular weight of 1147.97 g/mol, XLogP of 24.33, 66 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(16-methylheptadecyl) 2-hydroxybutanedioate;octadecyl hexadecanoate is sourced from PubChem (CID 174957190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).