(5S)-5-methyl-6-(oxan-2-yloxy)hexanal

C12H22O3 — CID 15020259

IUPAC(5S)-5-methyl-6-(oxan-2-yloxy)hexanal
SMILESC[C@@H](CCCC=O)COC1CCCCO1
InChIInChI=1S/C12H22O3/c1-11(6-2-4-8-13)10-15-12-7-3-5-9-14-12/h8,11-12H,2-7,9-10H2,1H3/t11-,12?/m0/s1
InChIKeyBXSNVUXLLVARNK-PXYINDEMSA-N
MW214.30 g/mol
LogP2.53
Rot. Bonds7

About (5S)-5-methyl-6-(oxan-2-yloxy)hexanal

(5S)-5-methyl-6-(oxan-2-yloxy)hexanal (PubChem CID 15020259) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is (5S)-5-methyl-6-(oxan-2-yloxy)hexanal.

Molecular Properties

Compound Name(5S)-5-methyl-6-(oxan-2-yloxy)hexanal
PubChem CID15020259
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name(5S)-5-methyl-6-(oxan-2-yloxy)hexanal
SMILESC[C@@H](CCCC=O)COC1CCCCO1
InChIInChI=1S/C12H22O3/c1-11(6-2-4-8-13)10-15-12-7-3-5-9-14-12/h8,11-12H,2-7,9-10H2,1H3/t11-,12?/m0/s1
InChIKeyBXSNVUXLLVARNK-PXYINDEMSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-6-(oxan-2-yloxy)hexanal?
The IUPAC name of (5S)-5-methyl-6-(oxan-2-yloxy)hexanal (CID 15020259) is (5S)-5-methyl-6-(oxan-2-yloxy)hexanal.
What is the SMILES notation for (5S)-5-methyl-6-(oxan-2-yloxy)hexanal?
The canonical SMILES for (5S)-5-methyl-6-(oxan-2-yloxy)hexanal is C[C@@H](CCCC=O)COC1CCCCO1.
What is the InChIKey of (5S)-5-methyl-6-(oxan-2-yloxy)hexanal?
The InChIKey is BXSNVUXLLVARNK-PXYINDEMSA-N. The full InChI is InChI=1S/C12H22O3/c1-11(6-2-4-8-13)10-15-12-7-3-5-9-14-12/h8,11-12H,2-7,9-10H2,1H3/t11-,12?/m0/s1.
What are the key properties of (5S)-5-methyl-6-(oxan-2-yloxy)hexanal?
(5S)-5-methyl-6-(oxan-2-yloxy)hexanal has a molecular weight of 214.30 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-6-(oxan-2-yloxy)hexanal is sourced from PubChem (CID 15020259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).