(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate

C31H58O5 — CID 162800520

IUPAC(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
SMILESCCCCCCC=CCCCCCCCCCCCCCCCCOCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C31H58O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34-27-31(36-30(3)33)28-35-29(2)32/h9-10,31H,4-8,11-28H2,1-3H3
InChIKeyOVLBBJLNVXVNDE-UHFFFAOYSA-N
MW510.80 g/mol
LogP8.88
Rot. Bonds27

About (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate

(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate (PubChem CID 162800520) has the molecular formula C31H58O5 and a molecular weight of 510.80 g/mol. Its IUPAC name is (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
PubChem CID162800520
Molecular FormulaC31H58O5
Molecular Weight510.80 g/mol
Exact Mass510.43
IUPAC Name(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
SMILESCCCCCCC=CCCCCCCCCCCCCCCCCOCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C31H58O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34-27-31(36-30(3)33)28-35-29(2)32/h9-10,31H,4-8,11-28H2,1-3H3
InChIKeyOVLBBJLNVXVNDE-UHFFFAOYSA-N
XLogP8.88
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 166008861
(2-acetyloxy-3-butoxypropyl) acetate
CID 14173108
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
CID 100993554
[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate
CID 164507495
1,3-diacetyloxypropan-2-yl (E)-octadec-9-enoate
CID 6536847
2,3-diacetyloxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71587180
[(2R)-2-hexadecanoyloxy-3-octadecoxypropyl] (Z)-octadec-11-enoate
CID 131759938
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] octadecanoate
CID 131755956
[(2R)-2-[(Z)-octadec-11-enoyl]oxy-3-octadecoxypropyl] (Z)-docos-13-enoate
CID 131762300
[(2R)-1-[(Z)-hexadec-9-enoyl]oxy-3-octadecoxypropan-2-yl] (Z)-octadec-11-enoate
CID 131759454
[3-[(Z)-hexadec-9-enoxy]-2-icosanoyloxypropyl] (Z)-docos-13-enoate
CID 164509297
[(2R)-3-octadecoxy-2-pentadecanoyloxypropyl] (Z)-octadec-9-enoate
CID 131760534

Frequently Asked Questions

What is the IUPAC name of (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate?
The IUPAC name of (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate (CID 162800520) is (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate.
What is the SMILES notation for (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate?
The canonical SMILES for (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate is CCCCCCC=CCCCCCCCCCCCCCCCCOCC(COC(C)=O)OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate?
The InChIKey is OVLBBJLNVXVNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34-27-31(36-30(3)33)28-35-29(2)32/h9-10,31H,4-8,11-28H2,1-3H3.
What are the key properties of (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate?
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate has a molecular weight of 510.80 g/mol, XLogP of 8.88, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-tetracos-17-enoxypropyl) acetate is sourced from PubChem (CID 162800520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).