2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol

C17H28O3 — CID 79450861

IUPAC2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol
SMILESCc1cccc(C(CO)(CO)CCOCCC(C)C)c1
InChIInChI=1S/C17H28O3/c1-14(2)7-9-20-10-8-17(12-18,13-19)16-6-4-5-15(3)11-16/h4-6,11,14,18-19H,7-10,12-13H2,1-3H3
InChIKeyGZIBHSKHEGZTAM-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.67
Rot. Bonds9

About 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol

2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol (PubChem CID 79450861) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol
PubChem CID79450861
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol
SMILESCc1cccc(C(CO)(CO)CCOCCC(C)C)c1
InChIInChI=1S/C17H28O3/c1-14(2)7-9-20-10-8-17(12-18,13-19)16-6-4-5-15(3)11-16/h4-6,11,14,18-19H,7-10,12-13H2,1-3H3
InChIKeyGZIBHSKHEGZTAM-UHFFFAOYSA-N
XLogP2.67
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbutoxy)-2-(3-methylphenyl)butan-2-amine
CID 55096441
2-(aminomethyl)-4-butoxy-2-(3-methylphenyl)butan-1-ol
CID 106507309
2-(methylamino)-4-(3-methylbutoxy)-2-phenylbutan-1-ol
CID 116695468
3-(3-methylbutoxy)-1-(3-methylphenyl)propan-1-ol
CID 115001890
2-(4-methylpentyl)-2-phenylpropane-1,3-diol
CID 83168289
1-[1-chloro-2-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
CID 79453993
1-[1-bromo-2-(bromomethyl)-4-(3-methoxypropoxy)butan-2-yl]-3-methylbenzene
CID 103185131
N-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine
CID 79416931
2-(3-methylphenyl)-2-(2-thiophen-3-ylethyl)propane-1,3-diol
CID 79450592
2-(aminomethyl)-2-(3-methylphenyl)hexan-1-ol
CID 106507318
(1S)-N-[2-(3-methylbutoxy)ethyl]-1-(3-methylphenyl)ethanamine
CID 81360285
2,2-diamino-2-(3-methylphenyl)ethanol
CID 174833042

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol (CID 79450861) is 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol is Cc1cccc(C(CO)(CO)CCOCCC(C)C)c1.
What is the InChIKey of 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol?
The InChIKey is GZIBHSKHEGZTAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-14(2)7-9-20-10-8-17(12-18,13-19)16-6-4-5-15(3)11-16/h4-6,11,14,18-19H,7-10,12-13H2,1-3H3.
What are the key properties of 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol?
2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol has a molecular weight of 280.41 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methylbutoxy)ethyl]-2-(3-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 79450861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).