(2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol

C21H36O3 — CID 59263591

IUPAC(2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol
SMILESCCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC)CO
InChIInChI=1S/C21H36O3/c1-3-5-11-14-19(18-22)15-12-9-7-8-10-13-17-21(24)20(23)16-6-4-2/h7-10,12-13,15,17,19-24H,3-6,11,14,16,18H2,1-2H3/b9-7-,10-8+,15-12+,17-13+/t19-,20-,21+/m0/s1
InChIKeyZZWCFDWWVDWSBG-GITFFUTCSA-N
MW336.52 g/mol
LogP4.31
Rot. Bonds14

About (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol

(2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol (PubChem CID 59263591) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol.

Molecular Properties

Compound Name(2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol
PubChem CID59263591
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name(2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol
SMILESCCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC)CO
InChIInChI=1S/C21H36O3/c1-3-5-11-14-19(18-22)15-12-9-7-8-10-13-17-21(24)20(23)16-6-4-2/h7-10,12-13,15,17,19-24H,3-6,11,14,16,18H2,1-2H3/b9-7-,10-8+,15-12+,17-13+/t19-,20-,21+/m0/s1
InChIKeyZZWCFDWWVDWSBG-GITFFUTCSA-N
XLogP4.31
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol?
The IUPAC name of (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol (CID 59263591) is (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol.
What is the SMILES notation for (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol?
The canonical SMILES for (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol is CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC)CO.
What is the InChIKey of (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol?
The InChIKey is ZZWCFDWWVDWSBG-GITFFUTCSA-N. The full InChI is InChI=1S/C21H36O3/c1-3-5-11-14-19(18-22)15-12-9-7-8-10-13-17-21(24)20(23)16-6-4-2/h7-10,12-13,15,17,19-24H,3-6,11,14,16,18H2,1-2H3/b9-7-,10-8+,15-12+,17-13+/t19-,20-,21+/m0/s1.
What are the key properties of (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol?
(2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol has a molecular weight of 336.52 g/mol, XLogP of 4.31, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E,5Z,7E,9E,11R,12S)-2-pentylhexadeca-3,5,7,9-tetraene-1,11,12-triol is sourced from PubChem (CID 59263591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).