(1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol

C15H20O3 — CID 167353400

IUPAC(1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol
SMILESC=C/C(=C\C=C\O)C1CCC(=C/C)/C(=C\CO)O1
InChIInChI=1S/C15H20O3/c1-3-12(6-5-10-16)14-8-7-13(4-2)15(18-14)9-11-17/h3-6,9-10,14,16-17H,1,7-8,11H2,2H3/b10-5+,12-6+,13-4-,15-9+
InChIKeyPNRVVBXTWOZGGT-QRTSVILMSA-N
MW248.32 g/mol
LogP3.17
Rot. Bonds4

About (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol

(1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol (PubChem CID 167353400) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol.

Molecular Properties

Compound Name(1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol
PubChem CID167353400
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol
SMILESC=C/C(=C\C=C\O)C1CCC(=C/C)/C(=C\CO)O1
InChIInChI=1S/C15H20O3/c1-3-12(6-5-10-16)14-8-7-13(4-2)15(18-14)9-11-17/h3-6,9-10,14,16-17H,1,7-8,11H2,2H3/b10-5+,12-6+,13-4-,15-9+
InChIKeyPNRVVBXTWOZGGT-QRTSVILMSA-N
XLogP3.17
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.17
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 (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol?
The IUPAC name of (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol (CID 167353400) is (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol.
What is the SMILES notation for (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol?
The canonical SMILES for (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol is C=C/C(=C\C=C\O)C1CCC(=C/C)/C(=C\CO)O1.
What is the InChIKey of (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol?
The InChIKey is PNRVVBXTWOZGGT-QRTSVILMSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-12(6-5-10-16)14-8-7-13(4-2)15(18-14)9-11-17/h3-6,9-10,14,16-17H,1,7-8,11H2,2H3/b10-5+,12-6+,13-4-,15-9+.
What are the key properties of (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol?
(1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol has a molecular weight of 248.32 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-4-[(5Z,6E)-5-ethylidene-6-(2-hydroxyethylidene)oxan-2-yl]hexa-1,3,5-trien-1-ol is sourced from PubChem (CID 167353400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).