2,3,4-tridodecoxyphenol

C42H78O4 — CID 67180426

IUPAC2,3,4-tridodecoxyphenol
SMILESCCCCCCCCCCCCOc1ccc(O)c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C42H78O4/c1-4-7-10-13-16-19-22-25-28-31-36-44-40-35-34-39(43)41(45-37-32-29-26-23-20-17-14-11-8-5-2)42(40)46-38-33-30-27-24-21-18-15-12-9-6-3/h34-35,43H,4-33,36-38H2,1-3H3
InChIKeyLAHMCILVOAKEKQ-UHFFFAOYSA-N
MW647.08 g/mol
LogP14.29
Rot. Bonds36

About 2,3,4-tridodecoxyphenol

2,3,4-tridodecoxyphenol (PubChem CID 67180426) has the molecular formula C42H78O4 and a molecular weight of 647.08 g/mol. Its IUPAC name is 2,3,4-tridodecoxyphenol.

Molecular Properties

Compound Name2,3,4-tridodecoxyphenol
PubChem CID67180426
Molecular FormulaC42H78O4
Molecular Weight647.08 g/mol
Exact Mass646.59
IUPAC Name2,3,4-tridodecoxyphenol
SMILESCCCCCCCCCCCCOc1ccc(O)c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C42H78O4/c1-4-7-10-13-16-19-22-25-28-31-36-44-40-35-34-39(43)41(45-37-32-29-26-23-20-17-14-11-8-5-2)42(40)46-38-33-30-27-24-21-18-15-12-9-6-3/h34-35,43H,4-33,36-38H2,1-3H3
InChIKeyLAHMCILVOAKEKQ-UHFFFAOYSA-N
XLogP14.29
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.08
LogP ≤ 514.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dipentoxyphenol
CID 57426098
1,4,5,8-tetrahexoxyanthracene
CID 101142141
5-pentoxynaphthalen-1-ol
CID 67823980
1,2,3-tridodecoxybenzene
CID 11308140
1,4-didodecoxynaphthalene
CID 21304164
1,2,3-trihexadecoxybenzene
CID 15518170
3,4-dihexoxynaphthalen-1-ol
CID 19873008
5-hexoxy-2-methylquinolin-8-ol
CID 101001926
2,3,4-tridodecoxybenzamide
CID 172754331
2-tridecoxyphenol
CID 67178320
4-nonoxybenzene-1,3-diol
CID 66563301
benzene-1,2-diol;2-hexoxyphenol
CID 70150520

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tridodecoxyphenol?
The IUPAC name of 2,3,4-tridodecoxyphenol (CID 67180426) is 2,3,4-tridodecoxyphenol.
What is the SMILES notation for 2,3,4-tridodecoxyphenol?
The canonical SMILES for 2,3,4-tridodecoxyphenol is CCCCCCCCCCCCOc1ccc(O)c(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 2,3,4-tridodecoxyphenol?
The InChIKey is LAHMCILVOAKEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O4/c1-4-7-10-13-16-19-22-25-28-31-36-44-40-35-34-39(43)41(45-37-32-29-26-23-20-17-14-11-8-5-2)42(40)46-38-33-30-27-24-21-18-15-12-9-6-3/h34-35,43H,4-33,36-38H2,1-3H3.
What are the key properties of 2,3,4-tridodecoxyphenol?
2,3,4-tridodecoxyphenol has a molecular weight of 647.08 g/mol, XLogP of 14.29, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tridodecoxyphenol is sourced from PubChem (CID 67180426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).