2-decylhexanedioic acid;2-octylhexanedioic acid

C30H56O8 — CID 87982352

IUPAC2-decylhexanedioic acid;2-octylhexanedioic acid
SMILESCCCCCCCCC(CCCC(=O)O)C(=O)O.CCCCCCCCCCC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C16H30O4.C14H26O4/c1-2-3-4-5-6-7-8-9-11-14(16(19)20)12-10-13-15(17)18;1-2-3-4-5-6-7-9-12(14(17)18)10-8-11-13(15)16/h14H,2-13H2,1H3,(H,17,18)(H,19,20);12H,2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeySDLCQBMCOOMMJL-UHFFFAOYSA-N
MW544.77 g/mol
LogP8.17
Rot. Bonds26

About 2-decylhexanedioic acid;2-octylhexanedioic acid

2-decylhexanedioic acid;2-octylhexanedioic acid (PubChem CID 87982352) has the molecular formula C30H56O8 and a molecular weight of 544.77 g/mol. Its IUPAC name is 2-decylhexanedioic acid;2-octylhexanedioic acid.

Molecular Properties

Compound Name2-decylhexanedioic acid;2-octylhexanedioic acid
PubChem CID87982352
Molecular FormulaC30H56O8
Molecular Weight544.77 g/mol
Exact Mass544.40
IUPAC Name2-decylhexanedioic acid;2-octylhexanedioic acid
SMILESCCCCCCCCC(CCCC(=O)O)C(=O)O.CCCCCCCCCCC(CCCC(=O)O)C(=O)O
InChIInChI=1S/C16H30O4.C14H26O4/c1-2-3-4-5-6-7-8-9-11-14(16(19)20)12-10-13-15(17)18;1-2-3-4-5-6-7-9-12(14(17)18)10-8-11-13(15)16/h14H,2-13H2,1H3,(H,17,18)(H,19,20);12H,2-11H2,1H3,(H,15,16)(H,17,18)
InChIKeySDLCQBMCOOMMJL-UHFFFAOYSA-N
XLogP8.17
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.77
LogP ≤ 58.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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
hexanedioic acid;2-octyldodecanoic acid
CID 175292744
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-heptylpentanedioic acid
CID 18353896
icosane-1,3,7-tricarboxylic acid
CID 141268495
2-dodecylhexadecanoic acid;2-dodecylicosanoic acid;2-dodecyloctadecanoic acid;2-hexadecyloctadecanoic acid;2-tetradecylhexadecanoic acid;2-tetradecyloctadecanoic acid
CID 173164625

Frequently Asked Questions

What is the IUPAC name of 2-decylhexanedioic acid;2-octylhexanedioic acid?
The IUPAC name of 2-decylhexanedioic acid;2-octylhexanedioic acid (CID 87982352) is 2-decylhexanedioic acid;2-octylhexanedioic acid.
What is the SMILES notation for 2-decylhexanedioic acid;2-octylhexanedioic acid?
The canonical SMILES for 2-decylhexanedioic acid;2-octylhexanedioic acid is CCCCCCCCC(CCCC(=O)O)C(=O)O.CCCCCCCCCCC(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-decylhexanedioic acid;2-octylhexanedioic acid?
The InChIKey is SDLCQBMCOOMMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O4.C14H26O4/c1-2-3-4-5-6-7-8-9-11-14(16(19)20)12-10-13-15(17)18;1-2-3-4-5-6-7-9-12(14(17)18)10-8-11-13(15)16/h14H,2-13H2,1H3,(H,17,18)(H,19,20);12H,2-11H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-decylhexanedioic acid;2-octylhexanedioic acid?
2-decylhexanedioic acid;2-octylhexanedioic acid has a molecular weight of 544.77 g/mol, XLogP of 8.17, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylhexanedioic acid;2-octylhexanedioic acid is sourced from PubChem (CID 87982352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).