[(2R)-2-tetradecanoyloxypropyl] tetradecanoate

C31H60O4 — CID 99119157

IUPAC[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-30(32)34-28-29(3)35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h29H,4-28H2,1-3H3/t29-/m1/s1
InChIKeyNRRPJRVSNIJDAP-GDLZYMKVSA-N
MW496.82 g/mol
LogP9.86
Rot. Bonds27

About [(2R)-2-tetradecanoyloxypropyl] tetradecanoate

[(2R)-2-tetradecanoyloxypropyl] tetradecanoate (PubChem CID 99119157) has the molecular formula C31H60O4 and a molecular weight of 496.82 g/mol. Its IUPAC name is [(2R)-2-tetradecanoyloxypropyl] tetradecanoate.

Molecular Properties

Compound Name[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
PubChem CID99119157
Molecular FormulaC31H60O4
Molecular Weight496.82 g/mol
Exact Mass496.45
IUPAC Name[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C31H60O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-30(32)34-28-29(3)35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h29H,4-28H2,1-3H3/t29-/m1/s1
InChIKeyNRRPJRVSNIJDAP-GDLZYMKVSA-N
XLogP9.86
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.82
LogP ≤ 59.86
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-octanoyloxypropyl] octanoate
CID 73416129
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-tetradecanoyloxypropyl] tetradecanoate?
The IUPAC name of [(2R)-2-tetradecanoyloxypropyl] tetradecanoate (CID 99119157) is [(2R)-2-tetradecanoyloxypropyl] tetradecanoate.
What is the SMILES notation for [(2R)-2-tetradecanoyloxypropyl] tetradecanoate?
The canonical SMILES for [(2R)-2-tetradecanoyloxypropyl] tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@@H](C)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2R)-2-tetradecanoyloxypropyl] tetradecanoate?
The InChIKey is NRRPJRVSNIJDAP-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H60O4/c1-4-6-8-10-12-14-16-18-20-22-24-26-30(32)34-28-29(3)35-31(33)27-25-23-21-19-17-15-13-11-9-7-5-2/h29H,4-28H2,1-3H3/t29-/m1/s1.
What are the key properties of [(2R)-2-tetradecanoyloxypropyl] tetradecanoate?
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate has a molecular weight of 496.82 g/mol, XLogP of 9.86, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-tetradecanoyloxypropyl] tetradecanoate is sourced from PubChem (CID 99119157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).