4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol

C28H44O2 — CID 90733756

IUPAC4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol
SMILESCCCCCCCCCCCCc1ccc(O)c(C)c1.CCc1ccc(C)cc1O
InChIInChI=1S/C19H32O.C9H12O/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-19(20)17(2)16-18;1-3-8-5-4-7(2)6-9(8)10/h14-16,20H,3-13H2,1-2H3;4-6,10H,3H2,1-2H3
InChIKeyMPDJGURTALWJHI-UHFFFAOYSA-N
MW412.66 g/mol
LogP8.43
Rot. Bonds12

About 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol

4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol (PubChem CID 90733756) has the molecular formula C28H44O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol.

Molecular Properties

Compound Name4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol
PubChem CID90733756
Molecular FormulaC28H44O2
Molecular Weight412.66 g/mol
Exact Mass412.33
IUPAC Name4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol
SMILESCCCCCCCCCCCCc1ccc(O)c(C)c1.CCc1ccc(C)cc1O
InChIInChI=1S/C19H32O.C9H12O/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-19(20)17(2)16-18;1-3-8-5-4-7(2)6-9(8)10/h14-16,20H,3-13H2,1-2H3;4-6,10H,3H2,1-2H3
InChIKeyMPDJGURTALWJHI-UHFFFAOYSA-N
XLogP8.43
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.66
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-octadecylphenol
CID 3022311
2-ethyl-5-nonylphenol
CID 54394722
4-butyl-2-methylphenol
CID 10964856
2-ethyl-4-heptylphenol
CID 58289223
1-(4-hexyl-2-methylphenyl)propan-2-one;1,4-xylene
CID 142206830
2-butyl-5-pentadecylphenol
CID 175271686
methane;2-methyl-4-nonylphenol;prop-2-ene-1-thiol
CID 174442186
ethane;2-ethyl-5-methylphenol
CID 142001660
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217
4-nonyl-2-pentylphenol
CID 86162849
CID 175900742
CID 175900742
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol?
The IUPAC name of 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol (CID 90733756) is 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol.
What is the SMILES notation for 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol?
The canonical SMILES for 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol is CCCCCCCCCCCCc1ccc(O)c(C)c1.CCc1ccc(C)cc1O.
What is the InChIKey of 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol?
The InChIKey is MPDJGURTALWJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O.C9H12O/c1-3-4-5-6-7-8-9-10-11-12-13-18-14-15-19(20)17(2)16-18;1-3-8-5-4-7(2)6-9(8)10/h14-16,20H,3-13H2,1-2H3;4-6,10H,3H2,1-2H3.
What are the key properties of 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol?
4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol has a molecular weight of 412.66 g/mol, XLogP of 8.43, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-2-methylphenol;2-ethyl-5-methylphenol is sourced from PubChem (CID 90733756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).