hexanedioic acid;2-octyldodecanoic acid

C26H50O6 — CID 175292744

IUPAChexanedioic acid;2-octyldodecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C20H40O2.C6H10O4/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2;7-5(8)3-1-2-4-6(9)10/h19H,3-18H2,1-2H3,(H,21,22);1-4H2,(H,7,8)(H,9,10)
InChIKeyMLIGAOMUSCYRRX-UHFFFAOYSA-N
MW458.68 g/mol
LogP7.68
Rot. Bonds22

About hexanedioic acid;2-octyldodecanoic acid

hexanedioic acid;2-octyldodecanoic acid (PubChem CID 175292744) has the molecular formula C26H50O6 and a molecular weight of 458.68 g/mol. Its IUPAC name is hexanedioic acid;2-octyldodecanoic acid.

Molecular Properties

Compound Namehexanedioic acid;2-octyldodecanoic acid
PubChem CID175292744
Molecular FormulaC26H50O6
Molecular Weight458.68 g/mol
Exact Mass458.36
IUPAC Namehexanedioic acid;2-octyldodecanoic acid
SMILESCCCCCCCCCCC(CCCCCCCC)C(=O)O.O=C(O)CCCCC(=O)O
InChIInChI=1S/C20H40O2.C6H10O4/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2;7-5(8)3-1-2-4-6(9)10/h19H,3-18H2,1-2H3,(H,21,22);1-4H2,(H,7,8)(H,9,10)
InChIKeyMLIGAOMUSCYRRX-UHFFFAOYSA-N
XLogP7.68
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.68
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecanoic acid;2-hexyldodecanoic acid
CID 161039741
2-octyltridecanedioic acid
CID 4026101
2-octylheptanedioic acid
CID 14718571
2-octyltetradecanedioic acid
CID 21327661
hentriacontane-1,19,26-tricarboxylic acid
CID 174861570
2-decyldecanedioic acid
CID 154173290
2-tetradecyloctadecanedioic acid
CID 57131280
2-butyloctanoic acid;dodecanoic acid
CID 88793942
2-decylhexanedioic acid;2-octylhexanedioic acid
CID 87982352
2-heptylpentanedioic acid
CID 18353896
2,5-dioctyldecanedioic acid
CID 57235020
icosane-1,3,7-tricarboxylic acid
CID 141268495

Frequently Asked Questions

What is the IUPAC name of hexanedioic acid;2-octyldodecanoic acid?
The IUPAC name of hexanedioic acid;2-octyldodecanoic acid (CID 175292744) is hexanedioic acid;2-octyldodecanoic acid.
What is the SMILES notation for hexanedioic acid;2-octyldodecanoic acid?
The canonical SMILES for hexanedioic acid;2-octyldodecanoic acid is CCCCCCCCCCC(CCCCCCCC)C(=O)O.O=C(O)CCCCC(=O)O.
What is the InChIKey of hexanedioic acid;2-octyldodecanoic acid?
The InChIKey is MLIGAOMUSCYRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2.C6H10O4/c1-3-5-7-9-11-12-14-16-18-19(20(21)22)17-15-13-10-8-6-4-2;7-5(8)3-1-2-4-6(9)10/h19H,3-18H2,1-2H3,(H,21,22);1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexanedioic acid;2-octyldodecanoic acid?
hexanedioic acid;2-octyldodecanoic acid has a molecular weight of 458.68 g/mol, XLogP of 7.68, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanedioic acid;2-octyldodecanoic acid is sourced from PubChem (CID 175292744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).