3-dodecoxyphenol

C18H30O2 — CID 15719132

IUPAC3-dodecoxyphenol
SMILESCCCCCCCCCCCCOc1cccc(O)c1
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-14-12-13-17(19)16-18/h12-14,16,19H,2-11,15H2,1H3
InChIKeySANDYHMGZOWTMT-UHFFFAOYSA-N
MW278.44 g/mol
LogP5.69
Rot. Bonds12

About 3-dodecoxyphenol

3-dodecoxyphenol (PubChem CID 15719132) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-dodecoxyphenol.

Molecular Properties

Compound Name3-dodecoxyphenol
PubChem CID15719132
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name3-dodecoxyphenol
SMILESCCCCCCCCCCCCOc1cccc(O)c1
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-14-12-13-17(19)16-18/h12-14,16,19H,2-11,15H2,1H3
InChIKeySANDYHMGZOWTMT-UHFFFAOYSA-N
XLogP5.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

formic acid;3-hexoxyphenol
CID 174800460
1,3-dihexadecoxybenzene
CID 12686834
3-octylperoxyphenol
CID 174622967
3-(2-hydroxy-3-tetradecoxypropoxy)phenol
CID 154641775
4-(3-octadecoxyphenyl)phenol
CID 91091323
3-tert-butylphenol;4-tetradecoxyphenol
CID 70365154
3-methylphenol;4-tetradecoxyphenol
CID 70365130
1-methyl-3-pentadecoxybenzene
CID 154641822
4-hexoxybenzene-1,2-diol
CID 23459322
1-hexadecoxy-3-methylbenzene
CID 154641790
3-chlorophenol;4-tetradecoxyphenol
CID 70365139
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687

Frequently Asked Questions

What is the IUPAC name of 3-dodecoxyphenol?
The IUPAC name of 3-dodecoxyphenol (CID 15719132) is 3-dodecoxyphenol.
What is the SMILES notation for 3-dodecoxyphenol?
The canonical SMILES for 3-dodecoxyphenol is CCCCCCCCCCCCOc1cccc(O)c1.
What is the InChIKey of 3-dodecoxyphenol?
The InChIKey is SANDYHMGZOWTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-15-20-18-14-12-13-17(19)16-18/h12-14,16,19H,2-11,15H2,1H3.
What are the key properties of 3-dodecoxyphenol?
3-dodecoxyphenol has a molecular weight of 278.44 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecoxyphenol is sourced from PubChem (CID 15719132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).