4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal

C9H16O4 — CID 123948642

IUPAC4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal
SMILESCC1OC(CCCC=O)C(O)C1O
InChIInChI=1S/C9H16O4/c1-6-8(11)9(12)7(13-6)4-2-3-5-10/h5-9,11-12H,2-4H2,1H3
InChIKeyBZCGVOGCHFDJGZ-UHFFFAOYSA-N
MW188.22 g/mol
LogP-0.14
Rot. Bonds4

About 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal

4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal (PubChem CID 123948642) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal.

Molecular Properties

Compound Name4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal
PubChem CID123948642
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal
SMILESCC1OC(CCCC=O)C(O)C1O
InChIInChI=1S/C9H16O4/c1-6-8(11)9(12)7(13-6)4-2-3-5-10/h5-9,11-12H,2-4H2,1H3
InChIKeyBZCGVOGCHFDJGZ-UHFFFAOYSA-N
XLogP-0.14
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4,5-trihydroxy-6-methyloxan-2-yl)acetaldehyde
CID 88533979
(3S,4R,5S,6S)-2-(4-hydroxybutyl)-6-methyloxane-3,4,5-triol
CID 139571307
(3R,6R)-2-methyl-6-propyloxane-3,4,5-triol
CID 147741789
2-[(3S,4R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]acetic acid
CID 67963326
2-[(2R,3R,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]acetyl chloride
CID 88976644
(2S,3S,5R)-2-(2,2-dimethylpropyl)-5-methyloxolane-3,4-diol
CID 160706995
(3S,4S)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 146299921
(2S,3R,4S,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59795634
(2R,4S,5S)-2-ethyl-5-methyloxolane-3,4-diol
CID 59996451
(2R,3S,4R,5S)-2-ethyl-5-methyloxolane-3,4-diol
CID 59834182
(3S,4R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 59039787
(2R,4R,5R)-2-(hydroxymethyl)-5-methyloxolane-3,4-diol
CID 157377669

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal?
The IUPAC name of 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal (CID 123948642) is 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal.
What is the SMILES notation for 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal?
The canonical SMILES for 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal is CC1OC(CCCC=O)C(O)C1O.
What is the InChIKey of 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal?
The InChIKey is BZCGVOGCHFDJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-6-8(11)9(12)7(13-6)4-2-3-5-10/h5-9,11-12H,2-4H2,1H3.
What are the key properties of 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal?
4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal has a molecular weight of 188.22 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxy-5-methyloxolan-2-yl)butanal is sourced from PubChem (CID 123948642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).