2-heptyl-2-(4-methylphenyl)propane-1,3-diol

C17H28O2 — CID 79450135

IUPAC2-heptyl-2-(4-methylphenyl)propane-1,3-diol
SMILESCCCCCCCC(CO)(CO)c1ccc(C)cc1
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-12-17(13-18,14-19)16-10-8-15(2)9-11-16/h8-11,18-19H,3-7,12-14H2,1-2H3
InChIKeyXWIAYOUATQZHKW-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.58
Rot. Bonds9

About 2-heptyl-2-(4-methylphenyl)propane-1,3-diol

2-heptyl-2-(4-methylphenyl)propane-1,3-diol (PubChem CID 79450135) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-heptyl-2-(4-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-heptyl-2-(4-methylphenyl)propane-1,3-diol
PubChem CID79450135
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name2-heptyl-2-(4-methylphenyl)propane-1,3-diol
SMILESCCCCCCCC(CO)(CO)c1ccc(C)cc1
InChIInChI=1S/C17H28O2/c1-3-4-5-6-7-12-17(13-18,14-19)16-10-8-15(2)9-11-16/h8-11,18-19H,3-7,12-14H2,1-2H3
InChIKeyXWIAYOUATQZHKW-UHFFFAOYSA-N
XLogP3.58
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.58
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-butyl-2-(4-methylphenyl)propane-1,3-diol
CID 79449599
2-(aminomethyl)-2-(4-methylphenyl)undecan-1-ol
CID 106508544
1-[1-bromo-2-(bromomethyl)undecan-2-yl]-4-methylbenzene
CID 79445897
1-[1-bromo-2-(bromomethyl)heptan-2-yl]-4-methylbenzene
CID 79455568
1-[1-chloro-2-(chloromethyl)heptan-2-yl]-4-methylbenzene
CID 79447900
2-(4-methylphenyl)octan-2-ol
CID 65144778
2-ethyl-2-phenylnonan-1-ol
CID 66057887
2-ethyl-2-phenyldecan-1-ol
CID 66058928
2-(3,3-dimethylbutyl)-2-(4-methylphenyl)propane-1,3-diol
CID 79449778
2-butyl-2-phenylpropane-1,3-diol
CID 79449681
trimethyl-[1-(4-methylphenyl)-1-(trimethylazaniumyl)tridecyl]azanium dichloride
CID 20533310
2-(3-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79449979

Frequently Asked Questions

What is the IUPAC name of 2-heptyl-2-(4-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-heptyl-2-(4-methylphenyl)propane-1,3-diol (CID 79450135) is 2-heptyl-2-(4-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-heptyl-2-(4-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-heptyl-2-(4-methylphenyl)propane-1,3-diol is CCCCCCCC(CO)(CO)c1ccc(C)cc1.
What is the InChIKey of 2-heptyl-2-(4-methylphenyl)propane-1,3-diol?
The InChIKey is XWIAYOUATQZHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2/c1-3-4-5-6-7-12-17(13-18,14-19)16-10-8-15(2)9-11-16/h8-11,18-19H,3-7,12-14H2,1-2H3.
What are the key properties of 2-heptyl-2-(4-methylphenyl)propane-1,3-diol?
2-heptyl-2-(4-methylphenyl)propane-1,3-diol has a molecular weight of 264.41 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-2-(4-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79450135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).