(E)-1,2-dihydroxyhenicos-5-en-4-one

C21H40O3 — CID 44612157

IUPAC(E)-1,2-dihydroxyhenicos-5-en-4-one
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)CC(O)CO
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(24)19-22/h16-17,21-22,24H,2-15,18-19H2,1H3/b17-16+
InChIKeyHUYVULCJDXBEHM-WUKNDPDISA-N
MW340.55 g/mol
LogP5.34
Rot. Bonds18

About (E)-1,2-dihydroxyhenicos-5-en-4-one

(E)-1,2-dihydroxyhenicos-5-en-4-one (PubChem CID 44612157) has the molecular formula C21H40O3 and a molecular weight of 340.55 g/mol. Its IUPAC name is (E)-1,2-dihydroxyhenicos-5-en-4-one.

Molecular Properties

Compound Name(E)-1,2-dihydroxyhenicos-5-en-4-one
PubChem CID44612157
Molecular FormulaC21H40O3
Molecular Weight340.55 g/mol
Exact Mass340.30
IUPAC Name(E)-1,2-dihydroxyhenicos-5-en-4-one
SMILESCCCCCCCCCCCCCCC/C=C/C(=O)CC(O)CO
InChIInChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(24)19-22/h16-17,21-22,24H,2-15,18-19H2,1H3/b17-16+
InChIKeyHUYVULCJDXBEHM-WUKNDPDISA-N
XLogP5.34
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(2S)-1,2,3-trihydroxyhenicos-5-en-4-one
CID 175842080
1,2,3-trihydroxyicos-5-en-4-one
CID 172757983
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
henicos-9-en-11-one
CID 3023243
(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
(E)-icos-11-en-10-one
CID 101359358
acetic acid;(Z)-heptadec-2-enoic acid;hexadecanoic acid;propane-1,2,3-triol
CID 170849508
octakis((Z)-octadec-9-enoic acid);hexakis(propane-1,2,3-triol)
CID 159051686

Frequently Asked Questions

What is the IUPAC name of (E)-1,2-dihydroxyhenicos-5-en-4-one?
The IUPAC name of (E)-1,2-dihydroxyhenicos-5-en-4-one (CID 44612157) is (E)-1,2-dihydroxyhenicos-5-en-4-one.
What is the SMILES notation for (E)-1,2-dihydroxyhenicos-5-en-4-one?
The canonical SMILES for (E)-1,2-dihydroxyhenicos-5-en-4-one is CCCCCCCCCCCCCCC/C=C/C(=O)CC(O)CO.
What is the InChIKey of (E)-1,2-dihydroxyhenicos-5-en-4-one?
The InChIKey is HUYVULCJDXBEHM-WUKNDPDISA-N. The full InChI is InChI=1S/C21H40O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)18-21(24)19-22/h16-17,21-22,24H,2-15,18-19H2,1H3/b17-16+.
What are the key properties of (E)-1,2-dihydroxyhenicos-5-en-4-one?
(E)-1,2-dihydroxyhenicos-5-en-4-one has a molecular weight of 340.55 g/mol, XLogP of 5.34, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,2-dihydroxyhenicos-5-en-4-one is sourced from PubChem (CID 44612157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).