bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate

C50H92O7 — CID 174922109

IUPACbis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
SMILESCC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC.O
InChIInChI=1S/C26H52O2.C24H38O4.H2O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2;1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4;/h3-25H2,1-2H3;9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3;1H2
InChIKeyAGAWZEMYADUNQF-UHFFFAOYSA-N
MW805.28 g/mol
LogP14.76
Rot. Bonds37

About bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate

bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate (PubChem CID 174922109) has the molecular formula C50H92O7 and a molecular weight of 805.28 g/mol. Its IUPAC name is bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate.

Molecular Properties

Compound Namebis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
PubChem CID174922109
Molecular FormulaC50H92O7
Molecular Weight805.28 g/mol
Exact Mass804.68
IUPAC Namebis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate
SMILESCC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC.O
InChIInChI=1S/C26H52O2.C24H38O4.H2O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2;1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4;/h3-25H2,1-2H3;9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3;1H2
InChIKeyAGAWZEMYADUNQF-UHFFFAOYSA-N
XLogP14.76
TPSA110.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.28
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

bis(6-butoxy-6-oxohexyl) benzene-1,2-dicarboxylate
CID 175264378
1-O-butyl 2-O-(16-methylheptadecyl) benzene-1,2-dicarboxylate
CID 162107152
2-O-(4-methylpentyl) 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423392
2-O-(3-methylbutyl) 1-O-octadecyl benzene-1,2-dicarboxylate
CID 91719849
nonyl 14-methylpentadecanoate
CID 139914382
octyl 13-methyltetradecanoate
CID 139914412
heptyl 9-methyldecanoate
CID 123447307
12-methyltridecyl heptadecanoate
CID 56935909
6-O-(8-methylnonyl) 1-O-tetradecyl hexanedioate
CID 152566487
heptadecyl 15-methylhexadecanoate
CID 175500056
11-methyldodecyl heptanoate
CID 13109039
9-methyldecyl decanoate
CID 139914420

Frequently Asked Questions

What is the IUPAC name of bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate?
The IUPAC name of bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate (CID 174922109) is bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate.
What is the SMILES notation for bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate?
The canonical SMILES for bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate is CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C.CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCC.O.
What is the InChIKey of bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate?
The InChIKey is AGAWZEMYADUNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O2.C24H38O4.H2O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-22-24-26(27)28-25-23-21-10-8-6-4-2;1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4;/h3-25H2,1-2H3;9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3;1H2.
What are the key properties of bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate?
bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate has a molecular weight of 805.28 g/mol, XLogP of 14.76, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-methylheptyl) benzene-1,2-dicarboxylate;octyl octadecanoate;hydrate is sourced from PubChem (CID 174922109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).