benzene-1,3-diol;decanoic acid

C16H26O4 — CID 175490572

IUPACbenzene-1,3-diol;decanoic acid
SMILESCCCCCCCCCC(=O)O.Oc1cccc(O)c1
InChIInChI=1S/C10H20O2.C6H6O2/c1-2-3-4-5-6-7-8-9-10(11)12;7-5-2-1-3-6(8)4-5/h2-9H2,1H3,(H,11,12);1-4,7-8H
InChIKeyKHWUHCSLPZADKR-UHFFFAOYSA-N
MW282.38 g/mol
LogP4.31
Rot. Bonds8

About benzene-1,3-diol;decanoic acid

benzene-1,3-diol;decanoic acid (PubChem CID 175490572) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is benzene-1,3-diol;decanoic acid.

Molecular Properties

Compound Namebenzene-1,3-diol;decanoic acid
PubChem CID175490572
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Namebenzene-1,3-diol;decanoic acid
SMILESCCCCCCCCCC(=O)O.Oc1cccc(O)c1
InChIInChI=1S/C10H20O2.C6H6O2/c1-2-3-4-5-6-7-8-9-10(11)12;7-5-2-1-3-6(8)4-5/h2-9H2,1H3,(H,11,12);1-4,7-8H
InChIKeyKHWUHCSLPZADKR-UHFFFAOYSA-N
XLogP4.31
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.31
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

benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
calcium;hydride;octadecanoic acid;phenol
CID 173411979
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
octanoic acid;rhodium(3+)
CID 57349770
benzene-1,3-diol;bis(2-heptylpropanedioic acid)
CID 70630112
hexanoic acid;2-hexylbenzene-1,3-diol
CID 175405171
pyrene;tetradecanoic acid
CID 161467828
decanoic acid;pyrene
CID 87535233
benzene-1,2,3,4,5,6-hexol;pentakis(octadecanoic acid)
CID 160555816
dodecanoic acid
CID 158187269
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;decanoic acid?
The IUPAC name of benzene-1,3-diol;decanoic acid (CID 175490572) is benzene-1,3-diol;decanoic acid.
What is the SMILES notation for benzene-1,3-diol;decanoic acid?
The canonical SMILES for benzene-1,3-diol;decanoic acid is CCCCCCCCCC(=O)O.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;decanoic acid?
The InChIKey is KHWUHCSLPZADKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2.C6H6O2/c1-2-3-4-5-6-7-8-9-10(11)12;7-5-2-1-3-6(8)4-5/h2-9H2,1H3,(H,11,12);1-4,7-8H.
What are the key properties of benzene-1,3-diol;decanoic acid?
benzene-1,3-diol;decanoic acid has a molecular weight of 282.38 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;decanoic acid is sourced from PubChem (CID 175490572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).