2-heptyl-4-methyl-3-propylphenol

C17H28O — CID 66865859

IUPAC2-heptyl-4-methyl-3-propylphenol
SMILESCCCCCCCc1c(O)ccc(C)c1CCC
InChIInChI=1S/C17H28O/c1-4-6-7-8-9-11-16-15(10-5-2)14(3)12-13-17(16)18/h12-13,18H,4-11H2,1-3H3
InChIKeyFJBCMPDBMNYKNG-UHFFFAOYSA-N
MW248.41 g/mol
LogP5.17
Rot. Bonds8

About 2-heptyl-4-methyl-3-propylphenol

2-heptyl-4-methyl-3-propylphenol (PubChem CID 66865859) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-heptyl-4-methyl-3-propylphenol.

Molecular Properties

Compound Name2-heptyl-4-methyl-3-propylphenol
PubChem CID66865859
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name2-heptyl-4-methyl-3-propylphenol
SMILESCCCCCCCc1c(O)ccc(C)c1CCC
InChIInChI=1S/C17H28O/c1-4-6-7-8-9-11-16-15(10-5-2)14(3)12-13-17(16)18/h12-13,18H,4-11H2,1-3H3
InChIKeyFJBCMPDBMNYKNG-UHFFFAOYSA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.17
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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Related Compounds

3-ethyl-4-methyl-2-nonylphenol
CID 66865942
2,3-dihexylbenzene-1,4-diol
CID 69329716
3-hexyl-4-methylbenzene-1,2-diol
CID 174877498
2-dodecyl-4-ethyl-3-propylphenol
CID 66867159
2-pentyl-3,4-dipropylphenol
CID 66866454
2-hexyl-3-methylphenol
CID 28322
2-(dimethylamino)-4-methyl-3-nonylphenol
CID 19906462
3,4-diheptyl-2-hexylphenol
CID 66866250
2-methyl-3-octylbenzene-1,4-diol
CID 67742656
4-ethyl-2-heptyl-3-pentylphenol
CID 66865655
4-ethyl-3-hexyl-2-octylphenol
CID 66866506
4-butyl-2-decyl-3-octylphenol
CID 66866306

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-4-methyl-3-propylphenol?
The IUPAC name of 2-heptyl-4-methyl-3-propylphenol (CID 66865859) is 2-heptyl-4-methyl-3-propylphenol.
What is the SMILES notation for 2-heptyl-4-methyl-3-propylphenol?
The canonical SMILES for 2-heptyl-4-methyl-3-propylphenol is CCCCCCCc1c(O)ccc(C)c1CCC.
What is the InChIKey of 2-heptyl-4-methyl-3-propylphenol?
The InChIKey is FJBCMPDBMNYKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-4-6-7-8-9-11-16-15(10-5-2)14(3)12-13-17(16)18/h12-13,18H,4-11H2,1-3H3.
What are the key properties of 2-heptyl-4-methyl-3-propylphenol?
2-heptyl-4-methyl-3-propylphenol has a molecular weight of 248.41 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4-methyl-3-propylphenol is sourced from PubChem (CID 66865859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).