3-chloro-2-heptylphenol

C13H19ClO — CID 71090054

IUPAC3-chloro-2-heptylphenol
SMILESCCCCCCCc1c(O)cccc1Cl
InChIInChI=1S/C13H19ClO/c1-2-3-4-5-6-8-11-12(14)9-7-10-13(11)15/h7,9-10,15H,2-6,8H2,1H3
InChIKeyWDOYQZYTRZBBJB-UHFFFAOYSA-N
MW226.75 g/mol
LogP4.56
Rot. Bonds6

About 3-chloro-2-heptylphenol

3-chloro-2-heptylphenol (PubChem CID 71090054) has the molecular formula C13H19ClO and a molecular weight of 226.75 g/mol. Its IUPAC name is 3-chloro-2-heptylphenol.

Molecular Properties

Compound Name3-chloro-2-heptylphenol
PubChem CID71090054
Molecular FormulaC13H19ClO
Molecular Weight226.75 g/mol
Exact Mass226.11
IUPAC Name3-chloro-2-heptylphenol
SMILESCCCCCCCc1c(O)cccc1Cl
InChIInChI=1S/C13H19ClO/c1-2-3-4-5-6-8-11-12(14)9-7-10-13(11)15/h7,9-10,15H,2-6,8H2,1H3
InChIKeyWDOYQZYTRZBBJB-UHFFFAOYSA-N
XLogP4.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-chloro-2-heptylphenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-2-octylphenol;2-chlorophenol
CID 90156900
3-chloro-2-propylphenol
CID 15747295
2-pentylbenzene-1,3-diol
CID 15007741
2-chloro-3-dodecylbenzene-1,4-diol
CID 54013851
2-hexyl-3-methylphenol
CID 28322
2,3-dihexylbenzene-1,4-diol
CID 69329716
2,3-di(nonadecyl)phenol
CID 151687635
3-ethyl-2-octylphenol
CID 66867297
3-amino-2-decylphenol
CID 70595254
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
1-chloro-2-hexyl-3-methoxybenzene
CID 166753940

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-heptylphenol?
The IUPAC name of 3-chloro-2-heptylphenol (CID 71090054) is 3-chloro-2-heptylphenol.
What is the SMILES notation for 3-chloro-2-heptylphenol?
The canonical SMILES for 3-chloro-2-heptylphenol is CCCCCCCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-heptylphenol?
The InChIKey is WDOYQZYTRZBBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClO/c1-2-3-4-5-6-8-11-12(14)9-7-10-13(11)15/h7,9-10,15H,2-6,8H2,1H3.
What are the key properties of 3-chloro-2-heptylphenol?
3-chloro-2-heptylphenol has a molecular weight of 226.75 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-heptylphenol is sourced from PubChem (CID 71090054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).