[(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate

C20H34O5 — CID 50911018

IUPAC[(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate
SMILESC=CCC[C@@H](CCCCC)OC(=O)/C=C/[C@H](O)[C@@H](O)C[C@@H](O)CC=C
InChIInChI=1S/C20H34O5/c1-4-7-9-12-17(11-8-5-2)25-20(24)14-13-18(22)19(23)15-16(21)10-6-3/h5-6,13-14,16-19,21-23H,2-4,7-12,15H2,1H3/b14-13+/t16-,17-,18-,19-/m0/s1
InChIKeyPBHMXJVEZSAGND-XHERKDLZSA-N
MW354.49 g/mol
LogP3.05
Rot. Bonds15

About [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate

[(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate (PubChem CID 50911018) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate.

Molecular Properties

Compound Name[(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate
PubChem CID50911018
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name[(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate
SMILESC=CCC[C@@H](CCCCC)OC(=O)/C=C/[C@H](O)[C@@H](O)C[C@@H](O)CC=C
InChIInChI=1S/C20H34O5/c1-4-7-9-12-17(11-8-5-2)25-20(24)14-13-18(22)19(23)15-16(21)10-6-3/h5-6,13-14,16-19,21-23H,2-4,7-12,15H2,1H3/b14-13+/t16-,17-,18-,19-/m0/s1
InChIKeyPBHMXJVEZSAGND-XHERKDLZSA-N
XLogP3.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate?
The IUPAC name of [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate (CID 50911018) is [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate.
What is the SMILES notation for [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate?
The canonical SMILES for [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate is C=CCC[C@@H](CCCCC)OC(=O)/C=C/[C@H](O)[C@@H](O)C[C@@H](O)CC=C.
What is the InChIKey of [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate?
The InChIKey is PBHMXJVEZSAGND-XHERKDLZSA-N. The full InChI is InChI=1S/C20H34O5/c1-4-7-9-12-17(11-8-5-2)25-20(24)14-13-18(22)19(23)15-16(21)10-6-3/h5-6,13-14,16-19,21-23H,2-4,7-12,15H2,1H3/b14-13+/t16-,17-,18-,19-/m0/s1.
What are the key properties of [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate?
[(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate has a molecular weight of 354.49 g/mol, XLogP of 3.05, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-dec-1-en-5-yl] (2E,4S,5S,7S)-4,5,7-trihydroxydeca-2,9-dienoate is sourced from PubChem (CID 50911018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).