[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane

C16H28O3 — CID 169256035

IUPAC[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
SMILESCCC.CCCCCOc1cc(CO)cc(CO)c1
InChIInChI=1S/C13H20O3.C3H8/c1-2-3-4-5-16-13-7-11(9-14)6-12(8-13)10-15;1-3-2/h6-8,14-15H,2-5,9-10H2,1H3;3H2,1-2H3
InChIKeyJMCNXSYHQCASBV-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.66
Rot. Bonds7

About [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane

[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane (PubChem CID 169256035) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane.

Molecular Properties

Compound Name[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
PubChem CID169256035
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane
SMILESCCC.CCCCCOc1cc(CO)cc(CO)c1
InChIInChI=1S/C13H20O3.C3H8/c1-2-3-4-5-16-13-7-11(9-14)6-12(8-13)10-15;1-3-2/h6-8,14-15H,2-5,9-10H2,1H3;3H2,1-2H3
InChIKeyJMCNXSYHQCASBV-UHFFFAOYSA-N
XLogP3.66
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.66
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

[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
(3,5-dipentoxyphenyl)methanol
CID 121005447
(3-docosoxy-5-methoxyphenyl)methanol
CID 155440608
3-(hydroxymethyl)-5-octoxyphenol
CID 59029723
(3-butoxy-5-butylphenyl)methanol
CID 118269486
2-[3-decoxy-5-(hydroxymethyl)phenyl]acetonitrile
CID 90344302
1-[3-(hydroxymethyl)-5-octoxyphenoxy]heptan-2-one
CID 59029684
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
1-butoxy-3,5-bis(chloromethyl)benzene
CID 89058586
lithium;alumane;diethyl 5-hexadecoxybenzene-1,3-dicarboxylate;[3-hexadecoxy-5-(hydroxymethyl)phenyl]methanol;hydride;methane
CID 158398283
3-(hydroxymethyl)-5-propoxyphenol
CID 15514176
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222

Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane?
The IUPAC name of [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane (CID 169256035) is [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane.
What is the SMILES notation for [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane?
The canonical SMILES for [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane is CCC.CCCCCOc1cc(CO)cc(CO)c1.
What is the InChIKey of [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane?
The InChIKey is JMCNXSYHQCASBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3.C3H8/c1-2-3-4-5-16-13-7-11(9-14)6-12(8-13)10-15;1-3-2/h6-8,14-15H,2-5,9-10H2,1H3;3H2,1-2H3.
What are the key properties of [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane?
[3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane has a molecular weight of 268.40 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-5-pentoxyphenyl]methanol;propane is sourced from PubChem (CID 169256035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).