(E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal

C9H16O2 — CID 135009442

IUPAC(E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal
SMILESC/C=C(\C)C[C@@H](O)[C@H](C)C=O
InChIInChI=1S/C9H16O2/c1-4-7(2)5-9(11)8(3)6-10/h4,6,8-9,11H,5H2,1-3H3/b7-4+/t8-,9-/m1/s1
InChIKeyHXAVUXZNXHWIKN-AOZRHXBJSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds4

About (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal

(E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal (PubChem CID 135009442) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal.

Molecular Properties

Compound Name(E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal
PubChem CID135009442
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal
SMILESC/C=C(\C)C[C@@H](O)[C@H](C)C=O
InChIInChI=1S/C9H16O2/c1-4-7(2)5-9(11)8(3)6-10/h4,6,8-9,11H,5H2,1-3H3/b7-4+/t8-,9-/m1/s1
InChIKeyHXAVUXZNXHWIKN-AOZRHXBJSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal?
The IUPAC name of (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal (CID 135009442) is (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal.
What is the SMILES notation for (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal?
The canonical SMILES for (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal is C/C=C(\C)C[C@@H](O)[C@H](C)C=O.
What is the InChIKey of (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal?
The InChIKey is HXAVUXZNXHWIKN-AOZRHXBJSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-7(2)5-9(11)8(3)6-10/h4,6,8-9,11H,5H2,1-3H3/b7-4+/t8-,9-/m1/s1.
What are the key properties of (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal?
(E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal has a molecular weight of 156.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-3-hydroxy-2,5-dimethylhept-5-enal is sourced from PubChem (CID 135009442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).