1-(13-decylhexacosan-13-yloxy)propan-2-ol

C39H80O2 — CID 118040395

IUPAC1-(13-decylhexacosan-13-yloxy)propan-2-ol
SMILESCCCCCCCCCCCCCC(CCCCCCCCCC)(CCCCCCCCCCCC)OCC(C)O
InChIInChI=1S/C39H80O2/c1-5-8-11-14-17-20-22-24-27-30-33-36-39(41-37-38(4)40,34-31-28-25-19-16-13-10-7-3)35-32-29-26-23-21-18-15-12-9-6-2/h38,40H,5-37H2,1-4H3
InChIKeyBGPSXYJXBWWMOA-UHFFFAOYSA-N
MW581.07 g/mol
LogP13.67
Rot. Bonds35

About 1-(13-decylhexacosan-13-yloxy)propan-2-ol

1-(13-decylhexacosan-13-yloxy)propan-2-ol (PubChem CID 118040395) has the molecular formula C39H80O2 and a molecular weight of 581.07 g/mol. Its IUPAC name is 1-(13-decylhexacosan-13-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(13-decylhexacosan-13-yloxy)propan-2-ol
PubChem CID118040395
Molecular FormulaC39H80O2
Molecular Weight581.07 g/mol
Exact Mass580.62
IUPAC Name1-(13-decylhexacosan-13-yloxy)propan-2-ol
SMILESCCCCCCCCCCCCCC(CCCCCCCCCC)(CCCCCCCCCCCC)OCC(C)O
InChIInChI=1S/C39H80O2/c1-5-8-11-14-17-20-22-24-27-30-33-36-39(41-37-38(4)40,34-31-28-25-19-16-13-10-7-3)35-32-29-26-23-21-18-15-12-9-6-2/h38,40H,5-37H2,1-4H3
InChIKeyBGPSXYJXBWWMOA-UHFFFAOYSA-N
XLogP13.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.07
LogP ≤ 513.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-decoxy-10-nonylnonadecane
CID 150430521
3-ethyl-3-hydroperoxytridecane
CID 140733477
13-(2-hydroxypropyl)pentacosan-13-yl hydrogen sulfate
CID 141017860
19-(2-hydroxypropyl)heptatriacontan-19-yl hydrogen sulfate
CID 141017866
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
3,3-dihexylpentane-2,4-diol
CID 21414890
9-octyloctadecan-9-yl acetate
CID 87256953
4,4-dimethyldecan-2-ol
CID 19931322
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
13-dodecylpentacosan-13-yl acetate
CID 57064481
octane;propan-2-ol
CID 160746796

Frequently Asked Questions

What is the IUPAC name of 1-(13-decylhexacosan-13-yloxy)propan-2-ol?
The IUPAC name of 1-(13-decylhexacosan-13-yloxy)propan-2-ol (CID 118040395) is 1-(13-decylhexacosan-13-yloxy)propan-2-ol.
What is the SMILES notation for 1-(13-decylhexacosan-13-yloxy)propan-2-ol?
The canonical SMILES for 1-(13-decylhexacosan-13-yloxy)propan-2-ol is CCCCCCCCCCCCCC(CCCCCCCCCC)(CCCCCCCCCCCC)OCC(C)O.
What is the InChIKey of 1-(13-decylhexacosan-13-yloxy)propan-2-ol?
The InChIKey is BGPSXYJXBWWMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H80O2/c1-5-8-11-14-17-20-22-24-27-30-33-36-39(41-37-38(4)40,34-31-28-25-19-16-13-10-7-3)35-32-29-26-23-21-18-15-12-9-6-2/h38,40H,5-37H2,1-4H3.
What are the key properties of 1-(13-decylhexacosan-13-yloxy)propan-2-ol?
1-(13-decylhexacosan-13-yloxy)propan-2-ol has a molecular weight of 581.07 g/mol, XLogP of 13.67, 35 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(13-decylhexacosan-13-yloxy)propan-2-ol is sourced from PubChem (CID 118040395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).