2-butoxybenzene-1,3-diol

C10H14O3 — CID 101011168

IUPAC2-butoxybenzene-1,3-diol
SMILESCCCCOc1c(O)cccc1O
InChIInChI=1S/C10H14O3/c1-2-3-7-13-10-8(11)5-4-6-9(10)12/h4-6,11-12H,2-3,7H2,1H3
InChIKeyTVICPFSVSRKVNX-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.28
Rot. Bonds4

About 2-butoxybenzene-1,3-diol

2-butoxybenzene-1,3-diol (PubChem CID 101011168) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-butoxybenzene-1,3-diol.

Molecular Properties

Compound Name2-butoxybenzene-1,3-diol
PubChem CID101011168
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name2-butoxybenzene-1,3-diol
SMILESCCCCOc1c(O)cccc1O
InChIInChI=1S/C10H14O3/c1-2-3-7-13-10-8(11)5-4-6-9(10)12/h4-6,11-12H,2-3,7H2,1H3
InChIKeyTVICPFSVSRKVNX-UHFFFAOYSA-N
XLogP2.28
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-butoxybenzene-1,3-diol?
The IUPAC name of 2-butoxybenzene-1,3-diol (CID 101011168) is 2-butoxybenzene-1,3-diol.
What is the SMILES notation for 2-butoxybenzene-1,3-diol?
The canonical SMILES for 2-butoxybenzene-1,3-diol is CCCCOc1c(O)cccc1O.
What is the InChIKey of 2-butoxybenzene-1,3-diol?
The InChIKey is TVICPFSVSRKVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-3-7-13-10-8(11)5-4-6-9(10)12/h4-6,11-12H,2-3,7H2,1H3.
What are the key properties of 2-butoxybenzene-1,3-diol?
2-butoxybenzene-1,3-diol has a molecular weight of 182.22 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxybenzene-1,3-diol is sourced from PubChem (CID 101011168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).