[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate

C49H92O6 — CID 87321160

IUPAC[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(O)C(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-23-24-25-28-29-32-35-38-41-45(50)49(53)46(55-48(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-54-47(51)42-39-36-33-30-26-20-17-14-11-8-5-2/h23-24,46,49,53H,4-22,25-44H2,1-3H3/b24-23-
InChIKeyPDALCTJELMARGA-VHXPQNKSSA-N
MW777.27 g/mol
LogP14.81
Rot. Bonds44

About [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate

[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate (PubChem CID 87321160) has the molecular formula C49H92O6 and a molecular weight of 777.27 g/mol. Its IUPAC name is [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate.

Molecular Properties

Compound Name[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate
PubChem CID87321160
Molecular FormulaC49H92O6
Molecular Weight777.27 g/mol
Exact Mass776.69
IUPAC Name[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(O)C(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-23-24-25-28-29-32-35-38-41-45(50)49(53)46(55-48(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-54-47(51)42-39-36-33-30-26-20-17-14-11-8-5-2/h23-24,46,49,53H,4-22,25-44H2,1-3H3/b24-23-
InChIKeyPDALCTJELMARGA-VHXPQNKSSA-N
XLogP14.81
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds44
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.27
LogP ≤ 514.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
[(2R,3S,4S,5R)-3,4,5-trihydroxy-2-octadec-9-enoyloxy-6-oxoheptyl] octadec-9-enoate
CID 57347161
[(2S,3S,4R,5R)-2-dodecanoyloxy-3,4,5,6-tetrahydroxyhexyl] (Z)-octadec-9-enoate;decakis(propane-1,2,3-triol)
CID 173307038
[(2S,3R,4R,5R)-6-hydroxy-2,3,4,5-tetra(octadec-9-enoyloxy)hexyl] octadec-9-enoate
CID 91160656
[6-hydroxy-2,3,4,5-tetrakis[[(E)-octadec-9-enoyl]oxy]hexyl] (E)-octadec-9-enoate
CID 156628184
[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] pentacosanoate
CID 165295122
[3-[(Z)-icos-11-enoyl]oxy-2-tricosanoyloxypropyl] heptacosanoate
CID 165182773
[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] nonadecanoate
CID 56938826
[3-icosanoyloxy-2-[(Z)-icos-11-enoyl]oxypropyl] octacosanoate
CID 165313569
18-O-[1,3-di(octadec-9-enoyloxy)propan-2-yl] 1-O-(1-octadecanoyloxy-3-octadec-9-enoyloxypropan-2-yl) octadec-9-enedioate
CID 123831601
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) (Z)-henicos-9-enoate
CID 138277793
[3-[(Z)-hexadec-9-enoyl]oxy-2-nonadecanoyloxypropyl] (Z)-hexatriacont-25-enoate
CID 165182664

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate?
The IUPAC name of [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate (CID 87321160) is [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate.
What is the SMILES notation for [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate?
The canonical SMILES for [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate is CCCCCCCC/C=C\CCCCCCCC(=O)C(O)C(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate?
The InChIKey is PDALCTJELMARGA-VHXPQNKSSA-N. The full InChI is InChI=1S/C49H92O6/c1-4-7-10-13-16-19-22-23-24-25-28-29-32-35-38-41-45(50)49(53)46(55-48(52)43-40-37-34-31-27-21-18-15-12-9-6-3)44-54-47(51)42-39-36-33-30-26-20-17-14-11-8-5-2/h23-24,46,49,53H,4-22,25-44H2,1-3H3/b24-23-.
What are the key properties of [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate?
[(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate has a molecular weight of 777.27 g/mol, XLogP of 14.81, 44 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-hydroxy-4-oxo-2-tetradecanoyloxyhenicos-12-enyl] tetradecanoate is sourced from PubChem (CID 87321160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).