hexane-2,5-diol;3-hexylundecanoic acid

C23H48O4 — CID 87784320

IUPAChexane-2,5-diol;3-hexylundecanoic acid
SMILESCC(O)CCC(C)O.CCCCCCCCC(CCCCCC)CC(=O)O
InChIInChI=1S/C17H34O2.C6H14O2/c1-3-5-7-9-10-12-14-16(15-17(18)19)13-11-8-6-4-2;1-5(7)3-4-6(2)8/h16H,3-15H2,1-2H3,(H,18,19);5-8H,3-4H2,1-2H3
InChIKeyOBZQLYJQFKQAKD-UHFFFAOYSA-N
MW388.63 g/mol
LogP6.33
Rot. Bonds17

About hexane-2,5-diol;3-hexylundecanoic acid

hexane-2,5-diol;3-hexylundecanoic acid (PubChem CID 87784320) has the molecular formula C23H48O4 and a molecular weight of 388.63 g/mol. Its IUPAC name is hexane-2,5-diol;3-hexylundecanoic acid.

Molecular Properties

Compound Namehexane-2,5-diol;3-hexylundecanoic acid
PubChem CID87784320
Molecular FormulaC23H48O4
Molecular Weight388.63 g/mol
Exact Mass388.36
IUPAC Namehexane-2,5-diol;3-hexylundecanoic acid
SMILESCC(O)CCC(C)O.CCCCCCCCC(CCCCCC)CC(=O)O
InChIInChI=1S/C17H34O2.C6H14O2/c1-3-5-7-9-10-12-14-16(15-17(18)19)13-11-8-6-4-2;1-5(7)3-4-6(2)8/h16H,3-15H2,1-2H3,(H,18,19);5-8H,3-4H2,1-2H3
InChIKeyOBZQLYJQFKQAKD-UHFFFAOYSA-N
XLogP6.33
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.63
LogP ≤ 56.33
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

3-tetradecyloctadecanoic acid
CID 18954670
3-heptylpentanedioic acid
CID 14574131
3-(2-hydroxyethyl)nonanoic acid
CID 87790478
(3S)-3-(hydroxymethyl)decanoic acid
CID 88616770
3-ethylhexadecanoic acid
CID 14298660
3-(3-aminopropyl)decanoic acid
CID 21259292
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;tris(3-octyltridecanoic acid)
CID 159954799
3-decylpentadecanoic acid;2,2-dimethylpropane-1,3-diol
CID 87784731
bis(3-ethyloctanoic acid);nickel
CID 176656697
3-ethyloctanoic acid;neodymium
CID 174650378
5-hydroxyhexan-2-yl 3-octyltridecanoate
CID 87784923
acetic acid;tridecan-2-ol
CID 71339808

Frequently Asked Questions

What is the IUPAC name of hexane-2,5-diol;3-hexylundecanoic acid?
The IUPAC name of hexane-2,5-diol;3-hexylundecanoic acid (CID 87784320) is hexane-2,5-diol;3-hexylundecanoic acid.
What is the SMILES notation for hexane-2,5-diol;3-hexylundecanoic acid?
The canonical SMILES for hexane-2,5-diol;3-hexylundecanoic acid is CC(O)CCC(C)O.CCCCCCCCC(CCCCCC)CC(=O)O.
What is the InChIKey of hexane-2,5-diol;3-hexylundecanoic acid?
The InChIKey is OBZQLYJQFKQAKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2.C6H14O2/c1-3-5-7-9-10-12-14-16(15-17(18)19)13-11-8-6-4-2;1-5(7)3-4-6(2)8/h16H,3-15H2,1-2H3,(H,18,19);5-8H,3-4H2,1-2H3.
What are the key properties of hexane-2,5-diol;3-hexylundecanoic acid?
hexane-2,5-diol;3-hexylundecanoic acid has a molecular weight of 388.63 g/mol, XLogP of 6.33, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-2,5-diol;3-hexylundecanoic acid is sourced from PubChem (CID 87784320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).