(3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one

C9H14O3 — CID 24762997

IUPAC(3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one
SMILESCC(=O)/C=C/C(=C/[C@H](C)O)CO
InChIInChI=1S/C9H14O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,8,10,12H,6H2,1-2H3/b4-3+,9-5-/t8-/m0/s1
InChIKeyKZEYOZKGIDUZLU-QLNVLWNGSA-N
MW170.21 g/mol
LogP0.43
Rot. Bonds4

About (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one

(3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one (PubChem CID 24762997) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one
PubChem CID24762997
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one
SMILESCC(=O)/C=C/C(=C/[C@H](C)O)CO
InChIInChI=1S/C9H14O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,8,10,12H,6H2,1-2H3/b4-3+,9-5-/t8-/m0/s1
InChIKeyKZEYOZKGIDUZLU-QLNVLWNGSA-N
XLogP0.43
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8S)-8-hydroxydeca-2,4,6-trienal
CID 23427920
Aspinotriol B
CID 24763080
(2E,5S,6E,8E,10E)-5-hydroxydodeca-2,6,8,10-tetraenal
CID 129320371
Aspinotriol A
CID 24763079
Epiaspinonediol
CID 139583601
7-Hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one
CID 162962696
Myrothin A
CID 170988339
Myrothin E
CID 170988343
Ketohydroxylycopene
CID 87442385
Myrothin F
CID 170988344
Pinophol E
CID 170988355
Pinophol F
CID 170988356

Frequently Asked Questions

What is the IUPAC name of (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one?
The IUPAC name of (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one (CID 24762997) is (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one.
What is the SMILES notation for (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one?
The canonical SMILES for (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one is CC(=O)/C=C/C(=C/[C@H](C)O)CO.
What is the InChIKey of (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one?
The InChIKey is KZEYOZKGIDUZLU-QLNVLWNGSA-N. The full InChI is InChI=1S/C9H14O3/c1-7(11)3-4-9(6-10)5-8(2)12/h3-5,8,10,12H,6H2,1-2H3/b4-3+,9-5-/t8-/m0/s1.
What are the key properties of (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one?
(3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one has a molecular weight of 170.21 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z,7S)-7-hydroxy-5-(hydroxymethyl)octa-3,5-dien-2-one is sourced from PubChem (CID 24762997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).