(2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol

C11H18O3 — CID 170988629

IUPAC(2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol
SMILESC/C=C/[C@@H](CO)/C(=C/C=C/CO)CO
InChIInChI=1S/C11H18O3/c1-2-5-10(8-13)11(9-14)6-3-4-7-12/h2-6,10,12-14H,7-9H2,1H3/b4-3+,5-2+,11-6+/t10-/m0/s1
InChIKeyFMNKCRJQORZMEO-OQASXXETSA-N
MW198.26 g/mol
LogP0.64
Rot. Bonds6

About (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol

(2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol (PubChem CID 170988629) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol.

Molecular Properties

Compound Name(2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol
PubChem CID170988629
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol
SMILESC/C=C/[C@@H](CO)/C(=C/C=C/CO)CO
InChIInChI=1S/C11H18O3/c1-2-5-10(8-13)11(9-14)6-3-4-7-12/h2-6,10,12-14H,7-9H2,1H3/b4-3+,5-2+,11-6+/t10-/m0/s1
InChIKeyFMNKCRJQORZMEO-OQASXXETSA-N
XLogP0.64
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol?
The IUPAC name of (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol (CID 170988629) is (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol.
What is the SMILES notation for (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol?
The canonical SMILES for (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol is C/C=C/[C@@H](CO)/C(=C/C=C/CO)CO.
What is the InChIKey of (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol?
The InChIKey is FMNKCRJQORZMEO-OQASXXETSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-5-10(8-13)11(9-14)6-3-4-7-12/h2-6,10,12-14H,7-9H2,1H3/b4-3+,5-2+,11-6+/t10-/m0/s1.
What are the key properties of (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol?
(2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol has a molecular weight of 198.26 g/mol, XLogP of 0.64, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6R)-5-(hydroxymethyl)-6-[(E)-prop-1-enyl]hepta-2,4-diene-1,7-diol is sourced from PubChem (CID 170988629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).