[(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate

C12H20O4 — CID 14705336

IUPAC[(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESCC[C@H](C)/C=C/C=C/C(=O)OC[C@H](O)CO
InChIInChI=1S/C12H20O4/c1-3-10(2)6-4-5-7-12(15)16-9-11(14)8-13/h4-7,10-11,13-14H,3,8-9H2,1-2H3/b6-4+,7-5+/t10-,11+/m0/s1
InChIKeyNOGDBKGCSWHQHI-SXAAAOJCSA-N
MW228.29 g/mol
LogP1.04
Rot. Bonds7

About [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate

[(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate (PubChem CID 14705336) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate.

Molecular Properties

Compound Name[(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate
PubChem CID14705336
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name[(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate
SMILESCC[C@H](C)/C=C/C=C/C(=O)OC[C@H](O)CO
InChIInChI=1S/C12H20O4/c1-3-10(2)6-4-5-7-12(15)16-9-11(14)8-13/h4-7,10-11,13-14H,3,8-9H2,1-2H3/b6-4+,7-5+/t10-,11+/m0/s1
InChIKeyNOGDBKGCSWHQHI-SXAAAOJCSA-N
XLogP1.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The IUPAC name of [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate (CID 14705336) is [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate.
What is the SMILES notation for [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The canonical SMILES for [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate is CC[C@H](C)/C=C/C=C/C(=O)OC[C@H](O)CO.
What is the InChIKey of [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
The InChIKey is NOGDBKGCSWHQHI-SXAAAOJCSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-10(2)6-4-5-7-12(15)16-9-11(14)8-13/h4-7,10-11,13-14H,3,8-9H2,1-2H3/b6-4+,7-5+/t10-,11+/m0/s1.
What are the key properties of [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate?
[(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate has a molecular weight of 228.29 g/mol, XLogP of 1.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2,3-dihydroxypropyl] (2E,4E,6S)-6-methylocta-2,4-dienoate is sourced from PubChem (CID 14705336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).