(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate

C40H78O5 — CID 132995026

IUPAC(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C40H78O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3
InChIKeyFYDWVNMZTOKYOS-UHFFFAOYSA-N
MW639.06 g/mol
LogP12.35
Rot. Bonds37

About (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate

(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate (PubChem CID 132995026) has the molecular formula C40H78O5 and a molecular weight of 639.06 g/mol. Its IUPAC name is (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate.

Molecular Properties

Compound Name(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
PubChem CID132995026
Molecular FormulaC40H78O5
Molecular Weight639.06 g/mol
Exact Mass638.58
IUPAC Name(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC
InChIInChI=1S/C40H78O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3
InChIKeyFYDWVNMZTOKYOS-UHFFFAOYSA-N
XLogP12.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds37
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.06
LogP ≤ 512.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
CID 91265206

Frequently Asked Questions

What is the IUPAC name of (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate?
The IUPAC name of (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate (CID 132995026) is (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate.
What is the SMILES notation for (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate?
The canonical SMILES for (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC.
What is the InChIKey of (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate?
The InChIKey is FYDWVNMZTOKYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H78O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-12-10-8-6-4-2/h38,41H,3-37H2,1-2H3.
What are the key properties of (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate?
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate has a molecular weight of 639.06 g/mol, XLogP of 12.35, 37 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate is sourced from PubChem (CID 132995026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).