(2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol

C15H22O3 — CID 6437067

IUPAC(2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol
SMILESCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](O)CO
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h3-12,15-17H,2,13-14H2,1H3/b4-3+,6-5+,8-7+,10-9+,12-11+/t15-/m0/s1
InChIKeyCQBOBCAMYWRTNO-CFEYUBAXSA-N
MW250.34 g/mol
LogP2.50
Rot. Bonds9

About (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol

(2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol (PubChem CID 6437067) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol
PubChem CID6437067
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol
SMILESCC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](O)CO
InChIInChI=1S/C15H22O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h3-12,15-17H,2,13-14H2,1H3/b4-3+,6-5+,8-7+,10-9+,12-11+/t15-/m0/s1
InChIKeyCQBOBCAMYWRTNO-CFEYUBAXSA-N
XLogP2.50
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol with MolForge

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Related Compounds

(2R)-3-[(E)-prop-1-enoxy]propane-1,2-diol
CID 131246750
2-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]ethanol
CID 6510159
3-(3-chloroprop-1-enoxy)propane-1,2-diol
CID 174905272
1-methoxydodeca-1,3,5,7,9-pentaene
CID 71335564
(5E)-octa-3,5-diene
CID 173104147
(2S)-3-[(Z)-11-methyldodec-1-en-3-ynoxy]propane-1,2-diol
CID 10587988
ethane;(3Z,5Z)-octa-3,5-diene
CID 142104932
2,3-dihydroxypropyl hypobromite
CID 23618335
octa-3,5-dien-2-ol
CID 543636
(2S)-3-[(Z)-10-methyldodec-1-en-3-ynoxy]propane-1,2-diol
CID 10849534
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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol?
The IUPAC name of (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol (CID 6437067) is (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol is CC/C=C/C=C/C=C/C=C/C=C/OC[C@@H](O)CO.
What is the InChIKey of (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol?
The InChIKey is CQBOBCAMYWRTNO-CFEYUBAXSA-N. The full InChI is InChI=1S/C15H22O3/c1-2-3-4-5-6-7-8-9-10-11-12-18-14-15(17)13-16/h3-12,15-17H,2,13-14H2,1H3/b4-3+,6-5+,8-7+,10-9+,12-11+/t15-/m0/s1.
What are the key properties of (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol?
(2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol has a molecular weight of 250.34 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1E,3E,5E,7E,9E)-dodeca-1,3,5,7,9-pentaenoxy]propane-1,2-diol is sourced from PubChem (CID 6437067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).