ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol

C12H22O3 — CID 144746552

IUPACethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol
SMILESC=C/C(=C\C(=C)C)OCC(O)CO.CC
InChIInChI=1S/C10H16O3.C2H6/c1-4-10(5-8(2)3)13-7-9(12)6-11;1-2/h4-5,9,11-12H,1-2,6-7H2,3H3;1-2H3/b10-5+;
InChIKeyREQNANSNEDXIFI-OAZHBLANSA-N
MW214.30 g/mol
LogP2.03
Rot. Bonds6

About ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol

ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol (PubChem CID 144746552) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol.

Molecular Properties

Compound Nameethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol
PubChem CID144746552
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Nameethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol
SMILESC=C/C(=C\C(=C)C)OCC(O)CO.CC
InChIInChI=1S/C10H16O3.C2H6/c1-4-10(5-8(2)3)13-7-9(12)6-11;1-2/h4-5,9,11-12H,1-2,6-7H2,3H3;1-2H3/b10-5+;
InChIKeyREQNANSNEDXIFI-OAZHBLANSA-N
XLogP2.03
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.03
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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol?
The IUPAC name of ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol (CID 144746552) is ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol.
What is the SMILES notation for ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol?
The canonical SMILES for ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol is C=C/C(=C\C(=C)C)OCC(O)CO.CC.
What is the InChIKey of ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol?
The InChIKey is REQNANSNEDXIFI-OAZHBLANSA-N. The full InChI is InChI=1S/C10H16O3.C2H6/c1-4-10(5-8(2)3)13-7-9(12)6-11;1-2/h4-5,9,11-12H,1-2,6-7H2,3H3;1-2H3/b10-5+;.
What are the key properties of ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol?
ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol has a molecular weight of 214.30 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3E)-5-methylhexa-1,3,5-trien-3-yl]oxypropane-1,2-diol is sourced from PubChem (CID 144746552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).