2-octan-2-yloxyoctane;propane-1,2-diol

C19H42O3 — CID 174594083

IUPAC2-octan-2-yloxyoctane;propane-1,2-diol
SMILESCC(O)CO.CCCCCCC(C)OC(C)CCCCCC
InChIInChI=1S/C16H34O.C3H8O2/c1-5-7-9-11-13-15(3)17-16(4)14-12-10-8-6-2;1-3(5)2-4/h15-16H,5-14H2,1-4H3;3-5H,2H2,1H3
InChIKeyBUPOZFVDKUHORO-UHFFFAOYSA-N
MW318.54 g/mol
LogP5.08
Rot. Bonds13

About 2-octan-2-yloxyoctane;propane-1,2-diol

2-octan-2-yloxyoctane;propane-1,2-diol (PubChem CID 174594083) has the molecular formula C19H42O3 and a molecular weight of 318.54 g/mol. Its IUPAC name is 2-octan-2-yloxyoctane;propane-1,2-diol.

Molecular Properties

Compound Name2-octan-2-yloxyoctane;propane-1,2-diol
PubChem CID174594083
Molecular FormulaC19H42O3
Molecular Weight318.54 g/mol
Exact Mass318.31
IUPAC Name2-octan-2-yloxyoctane;propane-1,2-diol
SMILESCC(O)CO.CCCCCCC(C)OC(C)CCCCCC
InChIInChI=1S/C16H34O.C3H8O2/c1-5-7-9-11-13-15(3)17-16(4)14-12-10-8-6-2;1-3(5)2-4/h15-16H,5-14H2,1-4H3;3-5H,2H2,1H3
InChIKeyBUPOZFVDKUHORO-UHFFFAOYSA-N
XLogP5.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.54
LogP ≤ 55.08
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

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CID 88819107
1-decan-2-yloxyhexane-1,2,3,4,6-pentol
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docosan-2-ol
CID 14151025
(2S)-octadecan-2-ol
CID 25022019
octan-2-ol
CID 20083
heptane;heptan-2-ol
CID 157400640
henicosan-2-ol
CID 14151023
2-(1-methoxyethoxy)dodecane
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CID 57306212

Frequently Asked Questions

What is the IUPAC name of 2-octan-2-yloxyoctane;propane-1,2-diol?
The IUPAC name of 2-octan-2-yloxyoctane;propane-1,2-diol (CID 174594083) is 2-octan-2-yloxyoctane;propane-1,2-diol.
What is the SMILES notation for 2-octan-2-yloxyoctane;propane-1,2-diol?
The canonical SMILES for 2-octan-2-yloxyoctane;propane-1,2-diol is CC(O)CO.CCCCCCC(C)OC(C)CCCCCC.
What is the InChIKey of 2-octan-2-yloxyoctane;propane-1,2-diol?
The InChIKey is BUPOZFVDKUHORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O.C3H8O2/c1-5-7-9-11-13-15(3)17-16(4)14-12-10-8-6-2;1-3(5)2-4/h15-16H,5-14H2,1-4H3;3-5H,2H2,1H3.
What are the key properties of 2-octan-2-yloxyoctane;propane-1,2-diol?
2-octan-2-yloxyoctane;propane-1,2-diol has a molecular weight of 318.54 g/mol, XLogP of 5.08, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-2-yloxyoctane;propane-1,2-diol is sourced from PubChem (CID 174594083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).