2,6-diheptoxyphenol

C20H34O3 — CID 57426104

IUPAC2,6-diheptoxyphenol
SMILESCCCCCCCOc1cccc(OCCCCCCC)c1O
InChIInChI=1S/C20H34O3/c1-3-5-7-9-11-16-22-18-14-13-15-19(20(18)21)23-17-12-10-8-6-4-2/h13-15,21H,3-12,16-17H2,1-2H3
InChIKeyXBQPURHFVHTECH-UHFFFAOYSA-N
MW322.49 g/mol
LogP6.09
Rot. Bonds14

About 2,6-diheptoxyphenol

2,6-diheptoxyphenol (PubChem CID 57426104) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 2,6-diheptoxyphenol.

Molecular Properties

Compound Name2,6-diheptoxyphenol
PubChem CID57426104
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name2,6-diheptoxyphenol
SMILESCCCCCCCOc1cccc(OCCCCCCC)c1O
InChIInChI=1S/C20H34O3/c1-3-5-7-9-11-16-22-18-14-13-15-19(20(18)21)23-17-12-10-8-6-4-2/h13-15,21H,3-12,16-17H2,1-2H3
InChIKeyXBQPURHFVHTECH-UHFFFAOYSA-N
XLogP6.09
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.49
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-di(nonoxy)phenol
CID 22024876
3-tetradecoxybenzene-1,2-diol
CID 152769078
2-tridecoxyphenol
CID 67178320
2-hydroxy-3-triacontoxybenzoic acid
CID 70421879
benzene-1,2-diol;2-hexoxyphenol
CID 70150520
2-ethyl-3-hexoxyphenol
CID 118561746
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
cobalt;bis(2-decoxyphenol);dihydrate
CID 70521593
2,3-dipentoxyphenol
CID 57426098
(2-hydroxy-3-octoxyphenyl)-(2-hydroxyphenyl)methanone
CID 70363283
5-pentoxynaphthalen-1-ol
CID 67823980

Frequently Asked Questions

What is the IUPAC name of 2,6-diheptoxyphenol?
The IUPAC name of 2,6-diheptoxyphenol (CID 57426104) is 2,6-diheptoxyphenol.
What is the SMILES notation for 2,6-diheptoxyphenol?
The canonical SMILES for 2,6-diheptoxyphenol is CCCCCCCOc1cccc(OCCCCCCC)c1O.
What is the InChIKey of 2,6-diheptoxyphenol?
The InChIKey is XBQPURHFVHTECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-3-5-7-9-11-16-22-18-14-13-15-19(20(18)21)23-17-12-10-8-6-4-2/h13-15,21H,3-12,16-17H2,1-2H3.
What are the key properties of 2,6-diheptoxyphenol?
2,6-diheptoxyphenol has a molecular weight of 322.49 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diheptoxyphenol is sourced from PubChem (CID 57426104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).