2-(4-heptylphenyl)propane-1,3-diol

C16H26O2 — CID 14527851

IUPAC2-(4-heptylphenyl)propane-1,3-diol
SMILESCCCCCCCc1ccc(C(CO)CO)cc1
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(12-17)13-18/h8-11,16-18H,2-7,12-13H2,1H3
InChIKeyBLPYPBZJYLLUNU-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.27
Rot. Bonds9

About 2-(4-heptylphenyl)propane-1,3-diol

2-(4-heptylphenyl)propane-1,3-diol (PubChem CID 14527851) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-(4-heptylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(4-heptylphenyl)propane-1,3-diol
PubChem CID14527851
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name2-(4-heptylphenyl)propane-1,3-diol
SMILESCCCCCCCc1ccc(C(CO)CO)cc1
InChIInChI=1S/C16H26O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(12-17)13-18/h8-11,16-18H,2-7,12-13H2,1H3
InChIKeyBLPYPBZJYLLUNU-UHFFFAOYSA-N
XLogP3.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-(4-octylphenyl)ethanol
CID 19881300
bis(4-tridecylphenyl)methanol
CID 139673626
(1S)-1-(4-octylphenyl)ethanol
CID 67859464
2-amino-1-(4-octylphenyl)propane-1,3-diol
CID 135162597
1-butyl-4-nonylbenzene
CID 59545302
2-[2-amino-1-(4-octylphenyl)ethyl]propane-1,3-diol
CID 142762392
1,2-bis(4-octylphenyl)ethane-1,2-dithiol
CID 101102627
(2S)-2-amino-3-(4-hexylphenyl)propan-1-ol
CID 66563404
(4-dodecylphenyl)methyl-tris(hydroxymethyl)phosphanium chloride
CID 70517027
2-(4-ethylphenyl)propane-1,3-diol
CID 14527849
1-hexadecyl-4-[1-(4-hexadecylphenyl)hexadecyl]benzene
CID 21436596
(1S)-1-(4-hexylphenyl)ethanamine
CID 25324494

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptylphenyl)propane-1,3-diol?
The IUPAC name of 2-(4-heptylphenyl)propane-1,3-diol (CID 14527851) is 2-(4-heptylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-(4-heptylphenyl)propane-1,3-diol?
The canonical SMILES for 2-(4-heptylphenyl)propane-1,3-diol is CCCCCCCc1ccc(C(CO)CO)cc1.
What is the InChIKey of 2-(4-heptylphenyl)propane-1,3-diol?
The InChIKey is BLPYPBZJYLLUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16(12-17)13-18/h8-11,16-18H,2-7,12-13H2,1H3.
What are the key properties of 2-(4-heptylphenyl)propane-1,3-diol?
2-(4-heptylphenyl)propane-1,3-diol has a molecular weight of 250.38 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptylphenyl)propane-1,3-diol is sourced from PubChem (CID 14527851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).