formic acid;3-hexoxyphenol

C13H20O4 — CID 174800460

IUPACformic acid;3-hexoxyphenol
SMILESCCCCCCOc1cccc(O)c1.O=CO
InChIInChI=1S/C12H18O2.CH2O2/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12;2-1-3/h6-8,10,13H,2-5,9H2,1H3;1H,(H,2,3)
InChIKeyDWDPVQJNCCDQIF-UHFFFAOYSA-N
MW240.30 g/mol
LogP3.05
Rot. Bonds6

About formic acid;3-hexoxyphenol

formic acid;3-hexoxyphenol (PubChem CID 174800460) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is formic acid;3-hexoxyphenol.

Molecular Properties

Compound Nameformic acid;3-hexoxyphenol
PubChem CID174800460
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameformic acid;3-hexoxyphenol
SMILESCCCCCCOc1cccc(O)c1.O=CO
InChIInChI=1S/C12H18O2.CH2O2/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12;2-1-3/h6-8,10,13H,2-5,9H2,1H3;1H,(H,2,3)
InChIKeyDWDPVQJNCCDQIF-UHFFFAOYSA-N
XLogP3.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-dodecoxyphenol
CID 15719132
3-butoxybenzaldehyde;3-hydroxybenzaldehyde
CID 157058924
1,3-dihexadecoxybenzene
CID 12686834
3-octylperoxyphenol
CID 174622967
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
3-(2-hydroxy-3-tetradecoxypropoxy)phenol
CID 154641775
4-hexoxy-2-hydroxybenzaldehyde
CID 13147236
4-(3-octadecoxyphenyl)phenol
CID 91091323
3-(3-hydroxyphenoxy)propanal
CID 84765037
3-tert-butylphenol;4-tetradecoxyphenol
CID 70365154
2,3-bis(2-hydroxy-4-octoxyphenyl)benzaldehyde
CID 175013627
3-(3-ethylsulfonylpropoxy)phenol
CID 65097968

Frequently Asked Questions

What is the IUPAC name of formic acid;3-hexoxyphenol?
The IUPAC name of formic acid;3-hexoxyphenol (CID 174800460) is formic acid;3-hexoxyphenol.
What is the SMILES notation for formic acid;3-hexoxyphenol?
The canonical SMILES for formic acid;3-hexoxyphenol is CCCCCCOc1cccc(O)c1.O=CO.
What is the InChIKey of formic acid;3-hexoxyphenol?
The InChIKey is DWDPVQJNCCDQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.CH2O2/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12;2-1-3/h6-8,10,13H,2-5,9H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;3-hexoxyphenol?
formic acid;3-hexoxyphenol has a molecular weight of 240.30 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-hexoxyphenol is sourced from PubChem (CID 174800460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).