2-heptyl-3-(hydroxymethyl)benzene-1,4-diol

C14H22O3 — CID 71767322

IUPAC2-heptyl-3-(hydroxymethyl)benzene-1,4-diol
SMILESCCCCCCCc1c(O)ccc(O)c1CO
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-12(10-15)14(17)9-8-13(11)16/h8-9,15-17H,2-7,10H2,1H3
InChIKeyOBUAVYZMEDOAEY-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.10
Rot. Bonds7

About 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol

2-heptyl-3-(hydroxymethyl)benzene-1,4-diol (PubChem CID 71767322) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-heptyl-3-(hydroxymethyl)benzene-1,4-diol
PubChem CID71767322
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name2-heptyl-3-(hydroxymethyl)benzene-1,4-diol
SMILESCCCCCCCc1c(O)ccc(O)c1CO
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-12(10-15)14(17)9-8-13(11)16/h8-9,15-17H,2-7,10H2,1H3
InChIKeyOBUAVYZMEDOAEY-UHFFFAOYSA-N
XLogP3.10
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol?
The IUPAC name of 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol (CID 71767322) is 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol.
What is the SMILES notation for 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol?
The canonical SMILES for 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol is CCCCCCCc1c(O)ccc(O)c1CO.
What is the InChIKey of 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol?
The InChIKey is OBUAVYZMEDOAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-6-7-11-12(10-15)14(17)9-8-13(11)16/h8-9,15-17H,2-7,10H2,1H3.
What are the key properties of 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol?
2-heptyl-3-(hydroxymethyl)benzene-1,4-diol has a molecular weight of 238.33 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-3-(hydroxymethyl)benzene-1,4-diol is sourced from PubChem (CID 71767322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).