1-(4-nonylphenoxy)propane-1,2,3-triol

C18H30O4 — CID 19848413

IUPAC1-(4-nonylphenoxy)propane-1,2,3-triol
SMILESCCCCCCCCCc1ccc(OC(O)C(O)CO)cc1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)22-18(21)17(20)14-19/h10-13,17-21H,2-9,14H2,1H3
InChIKeyQFOCPYXEZXVVCG-UHFFFAOYSA-N
MW310.43 g/mol
LogP3.03
Rot. Bonds12

About 1-(4-nonylphenoxy)propane-1,2,3-triol

1-(4-nonylphenoxy)propane-1,2,3-triol (PubChem CID 19848413) has the molecular formula C18H30O4 and a molecular weight of 310.43 g/mol. Its IUPAC name is 1-(4-nonylphenoxy)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(4-nonylphenoxy)propane-1,2,3-triol
PubChem CID19848413
Molecular FormulaC18H30O4
Molecular Weight310.43 g/mol
Exact Mass310.21
IUPAC Name1-(4-nonylphenoxy)propane-1,2,3-triol
SMILESCCCCCCCCCc1ccc(OC(O)C(O)CO)cc1
InChIInChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)22-18(21)17(20)14-19/h10-13,17-21H,2-9,14H2,1H3
InChIKeyQFOCPYXEZXVVCG-UHFFFAOYSA-N
XLogP3.03
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(4-octylphenoxy)pentane-1,5-diol
CID 67675377
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
2-(4-octylphenoxy)propanoic acid
CID 158773320
1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
3-(4-butylphenoxy)butan-2-ol
CID 115492969
(2S,3R)-2-amino-4-(4-octylphenyl)butane-1,3-diol
CID 11645021
2-ethoxy-2-(4-nonylphenoxy)acetic acid
CID 100952243
2-(4-heptylphenyl)propane-1,3-diol
CID 14527851
1-(4-pentylphenoxy)propan-2-ol
CID 142276328
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of 1-(4-nonylphenoxy)propane-1,2,3-triol?
The IUPAC name of 1-(4-nonylphenoxy)propane-1,2,3-triol (CID 19848413) is 1-(4-nonylphenoxy)propane-1,2,3-triol.
What is the SMILES notation for 1-(4-nonylphenoxy)propane-1,2,3-triol?
The canonical SMILES for 1-(4-nonylphenoxy)propane-1,2,3-triol is CCCCCCCCCc1ccc(OC(O)C(O)CO)cc1.
What is the InChIKey of 1-(4-nonylphenoxy)propane-1,2,3-triol?
The InChIKey is QFOCPYXEZXVVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O4/c1-2-3-4-5-6-7-8-9-15-10-12-16(13-11-15)22-18(21)17(20)14-19/h10-13,17-21H,2-9,14H2,1H3.
What are the key properties of 1-(4-nonylphenoxy)propane-1,2,3-triol?
1-(4-nonylphenoxy)propane-1,2,3-triol has a molecular weight of 310.43 g/mol, XLogP of 3.03, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nonylphenoxy)propane-1,2,3-triol is sourced from PubChem (CID 19848413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).