(2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal

C11H16O3 — CID 170988356

IUPAC(2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal
SMILESC/C=C\C(C=O)=C\C=C\[C@H](O)[C@@H](C)O
InChIInChI=1S/C11H16O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-9,11,13-14H,1-2H3/b5-3-,7-4+,10-6-/t9-,11+/m1/s1
InChIKeyPNXFFHJDTJJMLS-RDAPGITPSA-N
MW196.25 g/mol
LogP0.99
Rot. Bonds5

About (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal

(2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal (PubChem CID 170988356) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal.

Molecular Properties

Compound Name(2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal
PubChem CID170988356
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal
SMILESC/C=C\C(C=O)=C\C=C\[C@H](O)[C@@H](C)O
InChIInChI=1S/C11H16O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-9,11,13-14H,1-2H3/b5-3-,7-4+,10-6-/t9-,11+/m1/s1
InChIKeyPNXFFHJDTJJMLS-RDAPGITPSA-N
XLogP0.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal?
The IUPAC name of (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal (CID 170988356) is (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal.
What is the SMILES notation for (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal?
The canonical SMILES for (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal is C/C=C\C(C=O)=C\C=C\[C@H](O)[C@@H](C)O.
What is the InChIKey of (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal?
The InChIKey is PNXFFHJDTJJMLS-RDAPGITPSA-N. The full InChI is InChI=1S/C11H16O3/c1-3-5-10(8-12)6-4-7-11(14)9(2)13/h3-9,11,13-14H,1-2H3/b5-3-,7-4+,10-6-/t9-,11+/m1/s1.
What are the key properties of (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal?
(2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal has a molecular weight of 196.25 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E,6S,7R)-6,7-dihydroxy-2-[(Z)-prop-1-enyl]octa-2,4-dienal is sourced from PubChem (CID 170988356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).