(2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol

C11H18O3 — CID 170988608

IUPAC(2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol
SMILESC/C=C\C(=C/C=C/[C@@H](O)[C@@H](C)O)CO
InChIInChI=1S/C11H18O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-7,9,11-14H,8H2,1-2H3/b5-3-,7-4+,10-6+/t9-,11-/m1/s1
InChIKeyJXVKWROCOZZCMK-SBNDOZJMSA-N
MW198.26 g/mol
LogP0.78
Rot. Bonds5

About (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol

(2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol (PubChem CID 170988608) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol.

Molecular Properties

Compound Name(2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol
PubChem CID170988608
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol
SMILESC/C=C\C(=C/C=C/[C@@H](O)[C@@H](C)O)CO
InChIInChI=1S/C11H18O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-7,9,11-14H,8H2,1-2H3/b5-3-,7-4+,10-6+/t9-,11-/m1/s1
InChIKeyJXVKWROCOZZCMK-SBNDOZJMSA-N
XLogP0.78
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol?
The IUPAC name of (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol (CID 170988608) is (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol.
What is the SMILES notation for (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol?
The canonical SMILES for (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol is C/C=C\C(=C/C=C/[C@@H](O)[C@@H](C)O)CO.
What is the InChIKey of (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol?
The InChIKey is JXVKWROCOZZCMK-SBNDOZJMSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-7,9,11-14H,8H2,1-2H3/b5-3-,7-4+,10-6+/t9-,11-/m1/s1.
What are the key properties of (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol?
(2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol has a molecular weight of 198.26 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6R,7R)-2-[(Z)-prop-1-enyl]octa-2,4-diene-1,6,7-triol is sourced from PubChem (CID 170988608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).