(3R)-3-hydroxy-3-(oxan-4-yl)butanal

C9H16O3 — CID 97030759

IUPAC(3R)-3-hydroxy-3-(oxan-4-yl)butanal
SMILESC[C@@](O)(CC=O)C1CCOCC1
InChIInChI=1S/C9H16O3/c1-9(11,4-5-10)8-2-6-12-7-3-8/h5,8,11H,2-4,6-7H2,1H3/t9-/m1/s1
InChIKeyOMXRCSAAGPTUPZ-SECBINFHSA-N
MW172.22 g/mol
LogP0.75
Rot. Bonds3

About (3R)-3-hydroxy-3-(oxan-4-yl)butanal

(3R)-3-hydroxy-3-(oxan-4-yl)butanal (PubChem CID 97030759) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (3R)-3-hydroxy-3-(oxan-4-yl)butanal.

Molecular Properties

Compound Name(3R)-3-hydroxy-3-(oxan-4-yl)butanal
PubChem CID97030759
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(3R)-3-hydroxy-3-(oxan-4-yl)butanal
SMILESC[C@@](O)(CC=O)C1CCOCC1
InChIInChI=1S/C9H16O3/c1-9(11,4-5-10)8-2-6-12-7-3-8/h5,8,11H,2-4,6-7H2,1H3/t9-/m1/s1
InChIKeyOMXRCSAAGPTUPZ-SECBINFHSA-N
XLogP0.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(oxan-4-yl)pentanal
CID 125450505
(2R)-2-hydroxy-2-(oxan-4-yl)propanoic acid
CID 124510328
1-cyclohexyl-1-(oxan-4-yl)ethanol
CID 114794901
3-methyl-3-(oxan-4-yl)butan-2-one
CID 58834303
4-(2-methylbutan-2-yl)oxane
CID 91527752
2-methyl-2-(oxan-4-yl)propanoyl chloride
CID 87333065
N-(cyclopropylmethyl)-2-methyl-2-(oxan-4-yl)propan-1-amine
CID 165466110
4-amino-3-methyl-2-(oxan-4-yl)butan-2-ol
CID 105442753
2,2-dimethyl-3-(oxan-4-yl)propanal
CID 87406928
2,4-dimethyl-3-(oxan-4-yl)pentan-3-ol
CID 126978853
methyl 2-[[2-methyl-2-(oxan-4-yl)propyl]amino]acetate
CID 115233259
3-methyl-1-(oxan-4-yl)butane-2,3-diol
CID 103448944

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-3-(oxan-4-yl)butanal?
The IUPAC name of (3R)-3-hydroxy-3-(oxan-4-yl)butanal (CID 97030759) is (3R)-3-hydroxy-3-(oxan-4-yl)butanal.
What is the SMILES notation for (3R)-3-hydroxy-3-(oxan-4-yl)butanal?
The canonical SMILES for (3R)-3-hydroxy-3-(oxan-4-yl)butanal is C[C@@](O)(CC=O)C1CCOCC1.
What is the InChIKey of (3R)-3-hydroxy-3-(oxan-4-yl)butanal?
The InChIKey is OMXRCSAAGPTUPZ-SECBINFHSA-N. The full InChI is InChI=1S/C9H16O3/c1-9(11,4-5-10)8-2-6-12-7-3-8/h5,8,11H,2-4,6-7H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-hydroxy-3-(oxan-4-yl)butanal?
(3R)-3-hydroxy-3-(oxan-4-yl)butanal has a molecular weight of 172.22 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-3-(oxan-4-yl)butanal is sourced from PubChem (CID 97030759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).