1-(4-octylphenoxy)pentane-1,5-diol

C19H32O3 — CID 67675377

IUPAC1-(4-octylphenoxy)pentane-1,5-diol
SMILESCCCCCCCCc1ccc(OC(O)CCCCO)cc1
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)22-19(21)11-8-9-16-20/h12-15,19-21H,2-11,16H2,1H3
InChIKeyTTZJXRVDKDEVLX-UHFFFAOYSA-N
MW308.46 g/mol
LogP4.45
Rot. Bonds13

About 1-(4-octylphenoxy)pentane-1,5-diol

1-(4-octylphenoxy)pentane-1,5-diol (PubChem CID 67675377) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is 1-(4-octylphenoxy)pentane-1,5-diol.

Molecular Properties

Compound Name1-(4-octylphenoxy)pentane-1,5-diol
PubChem CID67675377
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name1-(4-octylphenoxy)pentane-1,5-diol
SMILESCCCCCCCCc1ccc(OC(O)CCCCO)cc1
InChIInChI=1S/C19H32O3/c1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)22-19(21)11-8-9-16-20/h12-15,19-21H,2-11,16H2,1H3
InChIKeyTTZJXRVDKDEVLX-UHFFFAOYSA-N
XLogP4.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium 3-(4-dodecylphenoxy)-3-hydroxypropane-1-sulfonate
CID 141171179
1-phenoxyhexadecan-1-ol
CID 140512988
1-(4-nonylphenoxy)propane-1,2,3-triol
CID 19848413
1-[4-(4-methylphenyl)phenoxy]decan-1-ol
CID 175704689
4-[4-(1-hydroxyhexoxy)phenyl]phenol
CID 22712995
4-(1-hydroxyundecoxy)benzamide
CID 67763427
5-(4-butylphenoxy)pentan-1-ol
CID 113322723
[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate
CID 169242939
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
2-(4-octylphenoxy)propanoic acid
CID 158773320
2-[2-[2-(4-undecylphenoxy)ethoxy]ethoxy]ethanol
CID 139672885
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylphenoxy)pentane-1,5-diol?
The IUPAC name of 1-(4-octylphenoxy)pentane-1,5-diol (CID 67675377) is 1-(4-octylphenoxy)pentane-1,5-diol.
What is the SMILES notation for 1-(4-octylphenoxy)pentane-1,5-diol?
The canonical SMILES for 1-(4-octylphenoxy)pentane-1,5-diol is CCCCCCCCc1ccc(OC(O)CCCCO)cc1.
What is the InChIKey of 1-(4-octylphenoxy)pentane-1,5-diol?
The InChIKey is TTZJXRVDKDEVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O3/c1-2-3-4-5-6-7-10-17-12-14-18(15-13-17)22-19(21)11-8-9-16-20/h12-15,19-21H,2-11,16H2,1H3.
What are the key properties of 1-(4-octylphenoxy)pentane-1,5-diol?
1-(4-octylphenoxy)pentane-1,5-diol has a molecular weight of 308.46 g/mol, XLogP of 4.45, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylphenoxy)pentane-1,5-diol is sourced from PubChem (CID 67675377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).