(2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol

C9H16O3 — CID 24763080

IUPAC(2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol
SMILESC[C@H](O)/C=C(/C=C/[C@H](C)O)CO
InChIInChI=1S/C9H16O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,7-8,10-12H,6H2,1-2H3/b4-3+,9-5-/t7-,8-/m0/s1
InChIKeyKWETYTFGFLMCQO-KSUZBYAFSA-N
MW172.22 g/mol
LogP0.22
Rot. Bonds4

About (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol

(2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol (PubChem CID 24763080) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol.

Molecular Properties

Compound Name(2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol
PubChem CID24763080
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol
SMILESC[C@H](O)/C=C(/C=C/[C@H](C)O)CO
InChIInChI=1S/C9H16O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,7-8,10-12H,6H2,1-2H3/b4-3+,9-5-/t7-,8-/m0/s1
InChIKeyKWETYTFGFLMCQO-KSUZBYAFSA-N
XLogP0.22
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.22
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 (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol?
The IUPAC name of (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol (CID 24763080) is (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol.
What is the SMILES notation for (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol?
The canonical SMILES for (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol is C[C@H](O)/C=C(/C=C/[C@H](C)O)CO.
What is the InChIKey of (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol?
The InChIKey is KWETYTFGFLMCQO-KSUZBYAFSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,7-8,10-12H,6H2,1-2H3/b4-3+,9-5-/t7-,8-/m0/s1.
What are the key properties of (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol?
(2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol has a molecular weight of 172.22 g/mol, XLogP of 0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3Z,5E,7S)-4-(hydroxymethyl)octa-3,5-diene-2,7-diol is sourced from PubChem (CID 24763080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).