[(2R)-2-octanoyloxypropyl] octanoate

C19H36O4 — CID 73416129

IUPAC[(2R)-2-octanoyloxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCC
InChIInChI=1S/C19H36O4/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyOVYMWJFNQQOJBU-QGZVFWFLSA-N
MW328.49 g/mol
LogP5.18
Rot. Bonds15

About [(2R)-2-octanoyloxypropyl] octanoate

[(2R)-2-octanoyloxypropyl] octanoate (PubChem CID 73416129) has the molecular formula C19H36O4 and a molecular weight of 328.49 g/mol. Its IUPAC name is [(2R)-2-octanoyloxypropyl] octanoate.

Molecular Properties

Compound Name[(2R)-2-octanoyloxypropyl] octanoate
PubChem CID73416129
Molecular FormulaC19H36O4
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name[(2R)-2-octanoyloxypropyl] octanoate
SMILESCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCC
InChIInChI=1S/C19H36O4/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3/t17-/m1/s1
InChIKeyOVYMWJFNQQOJBU-QGZVFWFLSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 55.18
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

2-nonadecanoyloxypropyl nonadecanoate
CID 13161520
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
[(2S)-2-butanoyloxypropyl] hexadecanoate
CID 138105943
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
6-(1-dodecanoyloxypropan-2-yloxy)-6-oxohexanoic acid
CID 53316391
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
[(2S)-1-propanoyloxypropan-2-yl] decanoate
CID 138105947
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
1-hexadecanoyloxypropan-2-yl octadec-9-enoate
CID 75075362
2-[(E)-octadec-9-enoyl]oxypropyl (E)-octadec-9-enoate
CID 14692903

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-octanoyloxypropyl] octanoate?
The IUPAC name of [(2R)-2-octanoyloxypropyl] octanoate (CID 73416129) is [(2R)-2-octanoyloxypropyl] octanoate.
What is the SMILES notation for [(2R)-2-octanoyloxypropyl] octanoate?
The canonical SMILES for [(2R)-2-octanoyloxypropyl] octanoate is CCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCC.
What is the InChIKey of [(2R)-2-octanoyloxypropyl] octanoate?
The InChIKey is OVYMWJFNQQOJBU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H36O4/c1-4-6-8-10-12-14-18(20)22-16-17(3)23-19(21)15-13-11-9-7-5-2/h17H,4-16H2,1-3H3/t17-/m1/s1.
What are the key properties of [(2R)-2-octanoyloxypropyl] octanoate?
[(2R)-2-octanoyloxypropyl] octanoate has a molecular weight of 328.49 g/mol, XLogP of 5.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-octanoyloxypropyl] octanoate is sourced from PubChem (CID 73416129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).