2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol

C25H42O — CID 123443028

IUPAC2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol
SMILESC=CC(C)(C)CCCCCCCCCCC(C)(C)c1cccc(C)c1O
InChIInChI=1S/C25H42O/c1-7-24(3,4)19-14-12-10-8-9-11-13-15-20-25(5,6)22-18-16-17-21(2)23(22)26/h7,16-18,26H,1,8-15,19-20H2,2-6H3
InChIKeyKPZAEHZLLRRRCG-UHFFFAOYSA-N
MW358.61 g/mol
LogP8.09
Rot. Bonds13

About 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol

2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol (PubChem CID 123443028) has the molecular formula C25H42O and a molecular weight of 358.61 g/mol. Its IUPAC name is 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol.

Molecular Properties

Compound Name2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol
PubChem CID123443028
Molecular FormulaC25H42O
Molecular Weight358.61 g/mol
Exact Mass358.32
IUPAC Name2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol
SMILESC=CC(C)(C)CCCCCCCCCCC(C)(C)c1cccc(C)c1O
InChIInChI=1S/C25H42O/c1-7-24(3,4)19-14-12-10-8-9-11-13-15-20-25(5,6)22-18-16-17-21(2)23(22)26/h7,16-18,26H,1,8-15,19-20H2,2-6H3
InChIKeyKPZAEHZLLRRRCG-UHFFFAOYSA-N
XLogP8.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol?
The IUPAC name of 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol (CID 123443028) is 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol.
What is the SMILES notation for 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol?
The canonical SMILES for 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol is C=CC(C)(C)CCCCCCCCCCC(C)(C)c1cccc(C)c1O.
What is the InChIKey of 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol?
The InChIKey is KPZAEHZLLRRRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O/c1-7-24(3,4)19-14-12-10-8-9-11-13-15-20-25(5,6)22-18-16-17-21(2)23(22)26/h7,16-18,26H,1,8-15,19-20H2,2-6H3.
What are the key properties of 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol?
2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol has a molecular weight of 358.61 g/mol, XLogP of 8.09, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(2,13,13-trimethylpentadec-14-en-2-yl)phenol is sourced from PubChem (CID 123443028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).