2-dodecan-3-ylphenol

C18H30O — CID 12820018

IUPAC2-dodecan-3-ylphenol
SMILESCCCCCCCCCC(CC)c1ccccc1O
InChIInChI=1S/C18H30O/c1-3-5-6-7-8-9-10-13-16(4-2)17-14-11-12-15-18(17)19/h11-12,14-16,19H,3-10,13H2,1-2H3
InChIKeyUNPVPOMSLNIIDV-UHFFFAOYSA-N
MW262.44 g/mol
LogP6.03
Rot. Bonds10

About 2-dodecan-3-ylphenol

2-dodecan-3-ylphenol (PubChem CID 12820018) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is 2-dodecan-3-ylphenol.

Molecular Properties

Compound Name2-dodecan-3-ylphenol
PubChem CID12820018
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name2-dodecan-3-ylphenol
SMILESCCCCCCCCCC(CC)c1ccccc1O
InChIInChI=1S/C18H30O/c1-3-5-6-7-8-9-10-13-16(4-2)17-14-11-12-15-18(17)19/h11-12,14-16,19H,3-10,13H2,1-2H3
InChIKeyUNPVPOMSLNIIDV-UHFFFAOYSA-N
XLogP6.03
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecan-3-ylphenol?
The IUPAC name of 2-dodecan-3-ylphenol (CID 12820018) is 2-dodecan-3-ylphenol.
What is the SMILES notation for 2-dodecan-3-ylphenol?
The canonical SMILES for 2-dodecan-3-ylphenol is CCCCCCCCCC(CC)c1ccccc1O.
What is the InChIKey of 2-dodecan-3-ylphenol?
The InChIKey is UNPVPOMSLNIIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O/c1-3-5-6-7-8-9-10-13-16(4-2)17-14-11-12-15-18(17)19/h11-12,14-16,19H,3-10,13H2,1-2H3.
What are the key properties of 2-dodecan-3-ylphenol?
2-dodecan-3-ylphenol has a molecular weight of 262.44 g/mol, XLogP of 6.03, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecan-3-ylphenol is sourced from PubChem (CID 12820018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).