bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid

C36H68O8 — CID 175526469

IUPACbis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid
SMILESCC(C)COC(=O)CCCCC(=O)OCC(C)C.CCCCCCCCCCOC(=O)C(CCCCCC)CCCC(=O)O
InChIInChI=1S/C22H42O4.C14H26O4/c1-3-5-7-9-10-11-12-14-19-26-22(25)20(16-13-8-6-4-2)17-15-18-21(23)24;1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h20H,3-19H2,1-2H3,(H,23,24);11-12H,5-10H2,1-4H3
InChIKeyOPOFEVWYYZFZBD-UHFFFAOYSA-N
MW628.93 g/mol
LogP9.46
Rot. Bonds28

About bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid

bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid (PubChem CID 175526469) has the molecular formula C36H68O8 and a molecular weight of 628.93 g/mol. Its IUPAC name is bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid.

Molecular Properties

Compound Namebis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid
PubChem CID175526469
Molecular FormulaC36H68O8
Molecular Weight628.93 g/mol
Exact Mass628.49
IUPAC Namebis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid
SMILESCC(C)COC(=O)CCCCC(=O)OCC(C)C.CCCCCCCCCCOC(=O)C(CCCCCC)CCCC(=O)O
InChIInChI=1S/C22H42O4.C14H26O4/c1-3-5-7-9-10-11-12-14-19-26-22(25)20(16-13-8-6-4-2)17-15-18-21(23)24;1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h20H,3-19H2,1-2H3,(H,23,24);11-12H,5-10H2,1-4H3
InChIKeyOPOFEVWYYZFZBD-UHFFFAOYSA-N
XLogP9.46
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.93
LogP ≤ 59.46
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

11-octoxycarbonylheptadecanoic acid
CID 22496673
diheptyl 2-nonylhexanedioate
CID 175119846
diheptyl 2-octylhexanedioate
CID 138677081
1-O-decyl 7-O-(2-methylpropyl) heptanedioate
CID 91718362
dibutyl 2-octyldecanedioate
CID 126512555
11-(octadecanoyloxymethoxy)-10-(octadecanoyloxymethyl)-11-oxoundecanoic acid
CID 87662488
dioctyl 2-ethylpentadecanedioate
CID 87116486
5-(4-hexoxy-4-oxobutyl)undecanoic acid
CID 88796960
bis(3-methylbutyl) 2-ethyloctadecanedioate;dipentyl 2-ethyloctadecanedioate
CID 89462973
16-methylheptadecyl (2S)-2-hexyldecanoate
CID 99121761
7-methyloctyl 2-heptyl-9-methyldecanoate
CID 140636835
1-O-heptyl 4-O-(2-methylpropyl) butanedioate
CID 91701617

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid?
The IUPAC name of bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid (CID 175526469) is bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid.
What is the SMILES notation for bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid?
The canonical SMILES for bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid is CC(C)COC(=O)CCCCC(=O)OCC(C)C.CCCCCCCCCCOC(=O)C(CCCCCC)CCCC(=O)O.
What is the InChIKey of bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid?
The InChIKey is OPOFEVWYYZFZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4.C14H26O4/c1-3-5-7-9-10-11-12-14-19-26-22(25)20(16-13-8-6-4-2)17-15-18-21(23)24;1-11(2)9-17-13(15)7-5-6-8-14(16)18-10-12(3)4/h20H,3-19H2,1-2H3,(H,23,24);11-12H,5-10H2,1-4H3.
What are the key properties of bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid?
bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid has a molecular weight of 628.93 g/mol, XLogP of 9.46, 28 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) hexanedioate;5-decoxycarbonylundecanoic acid is sourced from PubChem (CID 175526469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).