3-octanoyloxyhexan-2-yl octanoate

C22H42O4 — CID 102116204

IUPAC3-octanoyloxyhexan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)C(CCC)OC(=O)CCCCCCC
InChIInChI=1S/C22H42O4/c1-5-8-10-12-14-17-21(23)25-19(4)20(16-7-3)26-22(24)18-15-13-11-9-6-2/h19-20H,5-18H2,1-4H3
InChIKeyAARVFWIWCOHQKW-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.35
Rot. Bonds17

About 3-octanoyloxyhexan-2-yl octanoate

3-octanoyloxyhexan-2-yl octanoate (PubChem CID 102116204) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 3-octanoyloxyhexan-2-yl octanoate.

Molecular Properties

Compound Name3-octanoyloxyhexan-2-yl octanoate
PubChem CID102116204
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name3-octanoyloxyhexan-2-yl octanoate
SMILESCCCCCCCC(=O)OC(C)C(CCC)OC(=O)CCCCCCC
InChIInChI=1S/C22H42O4/c1-5-8-10-12-14-17-21(23)25-19(4)20(16-7-3)26-22(24)18-15-13-11-9-6-2/h19-20H,5-18H2,1-4H3
InChIKeyAARVFWIWCOHQKW-UHFFFAOYSA-N
XLogP6.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-decanoyloxyoctan-4-yl decanoate
CID 140526612
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
3-methylbutan-2-yl icosanoate
CID 58052123
1,1-dihydroxypropan-2-yl octadecanoate
CID 130277700
[(2S)-3-methylbutan-2-yl] octanoate
CID 118411407
pentan-2-yl tetradecanoate
CID 18676710
pentan-2-yl octadecanoate
CID 22644362
1-decanoyloxybutyl decanoate
CID 141030652
propan-2-yl undecanoate
CID 3016538
1-hydroxybutyl tetradecanoate
CID 141075613
octatriacontan-2-yl dodecanoate
CID 174214599
heptadecan-2-yl tetradecanoate
CID 54293612

Frequently Asked Questions

What is the IUPAC name of 3-octanoyloxyhexan-2-yl octanoate?
The IUPAC name of 3-octanoyloxyhexan-2-yl octanoate (CID 102116204) is 3-octanoyloxyhexan-2-yl octanoate.
What is the SMILES notation for 3-octanoyloxyhexan-2-yl octanoate?
The canonical SMILES for 3-octanoyloxyhexan-2-yl octanoate is CCCCCCCC(=O)OC(C)C(CCC)OC(=O)CCCCCCC.
What is the InChIKey of 3-octanoyloxyhexan-2-yl octanoate?
The InChIKey is AARVFWIWCOHQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-5-8-10-12-14-17-21(23)25-19(4)20(16-7-3)26-22(24)18-15-13-11-9-6-2/h19-20H,5-18H2,1-4H3.
What are the key properties of 3-octanoyloxyhexan-2-yl octanoate?
3-octanoyloxyhexan-2-yl octanoate has a molecular weight of 370.57 g/mol, XLogP of 6.35, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octanoyloxyhexan-2-yl octanoate is sourced from PubChem (CID 102116204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).