benzene-1,3-diol;butanal

C10H14O3 — CID 158563100

IUPACbenzene-1,3-diol;butanal
SMILESCCCC=O.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C4H8O/c7-5-2-1-3-6(8)4-5;1-2-3-4-5/h1-4,7-8H;4H,2-3H2,1H3
InChIKeyHRDAVCAJTRYBFF-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.08
Rot. Bonds2

About benzene-1,3-diol;butanal

benzene-1,3-diol;butanal (PubChem CID 158563100) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is benzene-1,3-diol;butanal.

Molecular Properties

Compound Namebenzene-1,3-diol;butanal
PubChem CID158563100
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namebenzene-1,3-diol;butanal
SMILESCCCC=O.Oc1cccc(O)c1
InChIInChI=1S/C6H6O2.C4H8O/c7-5-2-1-3-6(8)4-5;1-2-3-4-5/h1-4,7-8H;4H,2-3H2,1H3
InChIKeyHRDAVCAJTRYBFF-UHFFFAOYSA-N
XLogP2.08
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diol;butanal?
The IUPAC name of benzene-1,3-diol;butanal (CID 158563100) is benzene-1,3-diol;butanal.
What is the SMILES notation for benzene-1,3-diol;butanal?
The canonical SMILES for benzene-1,3-diol;butanal is CCCC=O.Oc1cccc(O)c1.
What is the InChIKey of benzene-1,3-diol;butanal?
The InChIKey is HRDAVCAJTRYBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O2.C4H8O/c7-5-2-1-3-6(8)4-5;1-2-3-4-5/h1-4,7-8H;4H,2-3H2,1H3.
What are the key properties of benzene-1,3-diol;butanal?
benzene-1,3-diol;butanal has a molecular weight of 182.22 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diol;butanal is sourced from PubChem (CID 158563100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).