3,4-dihydroxybenzaldehyde;heptane

C14H22O3 — CID 143904261

IUPAC3,4-dihydroxybenzaldehyde;heptane
SMILESCCCCCCC.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.C7H16/c8-4-5-1-2-6(9)7(10)3-5;1-3-5-7-6-4-2/h1-4,9-10H;3-7H2,1-2H3
InChIKeyMLLZSYJVNDKHPA-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.89
Rot. Bonds5

About 3,4-dihydroxybenzaldehyde;heptane

3,4-dihydroxybenzaldehyde;heptane (PubChem CID 143904261) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde;heptane.

Molecular Properties

Compound Name3,4-dihydroxybenzaldehyde;heptane
PubChem CID143904261
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3,4-dihydroxybenzaldehyde;heptane
SMILESCCCCCCC.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.C7H16/c8-4-5-1-2-6(9)7(10)3-5;1-3-5-7-6-4-2/h1-4,9-10H;3-7H2,1-2H3
InChIKeyMLLZSYJVNDKHPA-UHFFFAOYSA-N
XLogP3.89
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzaldehyde;heptane?
The IUPAC name of 3,4-dihydroxybenzaldehyde;heptane (CID 143904261) is 3,4-dihydroxybenzaldehyde;heptane.
What is the SMILES notation for 3,4-dihydroxybenzaldehyde;heptane?
The canonical SMILES for 3,4-dihydroxybenzaldehyde;heptane is CCCCCCC.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzaldehyde;heptane?
The InChIKey is MLLZSYJVNDKHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C7H16/c8-4-5-1-2-6(9)7(10)3-5;1-3-5-7-6-4-2/h1-4,9-10H;3-7H2,1-2H3.
What are the key properties of 3,4-dihydroxybenzaldehyde;heptane?
3,4-dihydroxybenzaldehyde;heptane has a molecular weight of 238.33 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzaldehyde;heptane is sourced from PubChem (CID 143904261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).