[1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

C40H74O5 — CID 138314894

IUPAC[1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,17-18,38,41H,3-11,13,15-16,19-37H2,1-2H3/b14-12-,18-17-
InChIKeyZNLFDHDTDBDNQA-XZXDJJJYSA-N
MW635.03 g/mol
LogP11.90
Rot. Bonds35

About [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate

[1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (PubChem CID 138314894) has the molecular formula C40H74O5 and a molecular weight of 635.03 g/mol. Its IUPAC name is [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.

Molecular Properties

Compound Name[1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
PubChem CID138314894
Molecular FormulaC40H74O5
Molecular Weight635.03 g/mol
Exact Mass634.55
IUPAC Name[1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate
SMILESCCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
InChIInChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,17-18,38,41H,3-11,13,15-16,19-37H2,1-2H3/b14-12-,18-17-
InChIKeyZNLFDHDTDBDNQA-XZXDJJJYSA-N
XLogP11.90
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds35
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.03
LogP ≤ 511.90
H-Bond Donors ≤ 51
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

[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477950
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134736164
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (E)-octadec-11-enoate
CID 134746886
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (E)-icos-11-enoate
CID 134726592
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134760304
[(2S)-1-hydroxy-3-undecanoyloxypropan-2-yl] (E)-octadec-11-enoate
CID 134757492
(1-decanoyloxy-3-hydroxypropan-2-yl) (Z)-hexadec-9-enoate
CID 138207911
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940
[1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138167541
[(2S)-1-hexadecanoyloxy-3-hydroxypropan-2-yl] (E)-octadec-11-enoate
CID 134738103
[(2S)-3-hydroxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (Z)-nonadec-9-enoate
CID 56936300

Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?
The IUPAC name of [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate (CID 138314894) is [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate.
What is the SMILES notation for [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?
The canonical SMILES for [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is CCCCC/C=C\CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.
What is the InChIKey of [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?
The InChIKey is ZNLFDHDTDBDNQA-XZXDJJJYSA-N. The full InChI is InChI=1S/C40H74O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h12,14,17-18,38,41H,3-11,13,15-16,19-37H2,1-2H3/b14-12-,18-17-.
What are the key properties of [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate?
[1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate has a molecular weight of 635.03 g/mol, XLogP of 11.90, 35 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[(Z)-pentadec-9-enoyl]oxypropan-2-yl] (Z)-docos-13-enoate is sourced from PubChem (CID 138314894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).