2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate

C34H66O4 — CID 87090741

IUPAC2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC(CC/C=C/C(=O)OCC(O)CO)C(CCC)CCC
InChIInChI=1S/C34H66O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32(31(24-5-2)25-6-3)27-22-23-28-34(37)38-30-33(36)29-35/h23,28,31-33,35-36H,4-22,24-27,29-30H2,1-3H3/b28-23+
InChIKeyJXBQEHLFJCPOIK-WEMUOSSPSA-N
MW538.90 g/mol
LogP9.70
Rot. Bonds29

About 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate

2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate (PubChem CID 87090741) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate
PubChem CID87090741
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate
SMILESCCCCCCCCCCCCCCCCCCC(CC/C=C/C(=O)OCC(O)CO)C(CCC)CCC
InChIInChI=1S/C34H66O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32(31(24-5-2)25-6-3)27-22-23-28-34(37)38-30-33(36)29-35/h23,28,31-33,35-36H,4-22,24-27,29-30H2,1-3H3/b28-23+
InChIKeyJXBQEHLFJCPOIK-WEMUOSSPSA-N
XLogP9.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds29
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 59.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropyl (Z)-octadec-2-enoate
CID 162719596
2,3-dihydroxypropyl pentadec-2-enoate
CID 154029463
2,3-dihydroxypropyl (E)-octadec-2-enoate
CID 14455197
2,3-dihydroxypropyl (E)-heptadec-2-enoate
CID 137478221
[2-hydroxy-3-[(E)-icos-2-enoyl]oxypropyl] (E)-icos-2-enoate
CID 170896718
2,3-dihydroxypropyl docosa-2,4,6,8,10-pentaenoate
CID 88995666
2,3-dihydroxypropyl (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoate
CID 87090820
2,3-dihydroxypropyl 2-hexadec-7-enylicos-11-enoate
CID 90771679
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl 2-methyltetradecanoate
CID 71388379
2,3-dihydroxypropyl (Z)-octadec-9-enoate;hexadecane-1,2-diol
CID 131713685

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate?
The IUPAC name of 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate (CID 87090741) is 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate.
What is the SMILES notation for 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate?
The canonical SMILES for 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate is CCCCCCCCCCCCCCCCCCC(CC/C=C/C(=O)OCC(O)CO)C(CCC)CCC.
What is the InChIKey of 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate?
The InChIKey is JXBQEHLFJCPOIK-WEMUOSSPSA-N. The full InChI is InChI=1S/C34H66O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-32(31(24-5-2)25-6-3)27-22-23-28-34(37)38-30-33(36)29-35/h23,28,31-33,35-36H,4-22,24-27,29-30H2,1-3H3/b28-23+.
What are the key properties of 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate?
2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate has a molecular weight of 538.90 g/mol, XLogP of 9.70, 29 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl (E)-6-heptan-4-yltetracos-2-enoate is sourced from PubChem (CID 87090741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).