2-pentadec-1-en-3-ylphenol

C21H34O — CID 67611246

IUPAC2-pentadec-1-en-3-ylphenol
SMILESC=CC(CCCCCCCCCCCC)c1ccccc1O
InChIInChI=1S/C21H34O/c1-3-5-6-7-8-9-10-11-12-13-16-19(4-2)20-17-14-15-18-21(20)22/h4,14-15,17-19,22H,2-3,5-13,16H2,1H3
InChIKeyYLIAGRHLWKSXDZ-UHFFFAOYSA-N
MW302.50 g/mol
LogP6.97
Rot. Bonds13

About 2-pentadec-1-en-3-ylphenol

2-pentadec-1-en-3-ylphenol (PubChem CID 67611246) has the molecular formula C21H34O and a molecular weight of 302.50 g/mol. Its IUPAC name is 2-pentadec-1-en-3-ylphenol.

Molecular Properties

Compound Name2-pentadec-1-en-3-ylphenol
PubChem CID67611246
Molecular FormulaC21H34O
Molecular Weight302.50 g/mol
Exact Mass302.26
IUPAC Name2-pentadec-1-en-3-ylphenol
SMILESC=CC(CCCCCCCCCCCC)c1ccccc1O
InChIInChI=1S/C21H34O/c1-3-5-6-7-8-9-10-11-12-13-16-19(4-2)20-17-14-15-18-21(20)22/h4,14-15,17-19,22H,2-3,5-13,16H2,1H3
InChIKeyYLIAGRHLWKSXDZ-UHFFFAOYSA-N
XLogP6.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.50
LogP ≤ 56.97
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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Related Compounds

2-oct-1-en-3-ylphenol
CID 174457619
1-[(3S)-non-1-en-3-yl]naphthalene
CID 102346574
2-pent-1-en-3-ylphenol
CID 13031544
2-pentadecan-6-ylphenol
CID 66865451
formaldehyde;2-tridecan-5-ylphenol
CID 130205554
3-dec-1-en-3-ylphthalic acid
CID 67068934
2-tetradecan-3-ylphenol
CID 66866793
2-dodecan-3-ylphenol
CID 12820018
2-(9-heptylhenicosan-10-yl)phenol
CID 66867451
2-(1-phenylnonyl)phenol
CID 67177643
2-(10-octyldocosan-11-yl)phenol
CID 66866246
2-(2-methyltetradecan-3-yl)phenol
CID 66867142

Frequently Asked Questions

What is the IUPAC name of 2-pentadec-1-en-3-ylphenol?
The IUPAC name of 2-pentadec-1-en-3-ylphenol (CID 67611246) is 2-pentadec-1-en-3-ylphenol.
What is the SMILES notation for 2-pentadec-1-en-3-ylphenol?
The canonical SMILES for 2-pentadec-1-en-3-ylphenol is C=CC(CCCCCCCCCCCC)c1ccccc1O.
What is the InChIKey of 2-pentadec-1-en-3-ylphenol?
The InChIKey is YLIAGRHLWKSXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O/c1-3-5-6-7-8-9-10-11-12-13-16-19(4-2)20-17-14-15-18-21(20)22/h4,14-15,17-19,22H,2-3,5-13,16H2,1H3.
What are the key properties of 2-pentadec-1-en-3-ylphenol?
2-pentadec-1-en-3-ylphenol has a molecular weight of 302.50 g/mol, XLogP of 6.97, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentadec-1-en-3-ylphenol is sourced from PubChem (CID 67611246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).