oxane-3-carbaldehyde;oxan-3-ylmethanol

C12H22O4 — CID 159628302

IUPACoxane-3-carbaldehyde;oxan-3-ylmethanol
SMILESO=CC1CCCOC1.OCC1CCCOC1
InChIInChI=1S/C6H12O2.C6H10O2/c2*7-4-6-2-1-3-8-5-6/h6-7H,1-5H2;4,6H,1-3,5H2
InChIKeyMOUBLAVTQWMFAW-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.02
Rot. Bonds2

About oxane-3-carbaldehyde;oxan-3-ylmethanol

oxane-3-carbaldehyde;oxan-3-ylmethanol (PubChem CID 159628302) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is oxane-3-carbaldehyde;oxan-3-ylmethanol.

Molecular Properties

Compound Nameoxane-3-carbaldehyde;oxan-3-ylmethanol
PubChem CID159628302
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Nameoxane-3-carbaldehyde;oxan-3-ylmethanol
SMILESO=CC1CCCOC1.OCC1CCCOC1
InChIInChI=1S/C6H12O2.C6H10O2/c2*7-4-6-2-1-3-8-5-6/h6-7H,1-5H2;4,6H,1-3,5H2
InChIKeyMOUBLAVTQWMFAW-UHFFFAOYSA-N
XLogP1.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclopentanecarbaldehyde;cyclopentylmethanol
CID 161180132
1-[(3S)-oxan-3-yl]-N-[[(3S)-oxan-3-yl]methyl]methanamine
CID 129371205
dihydroxy(oxo)silane;oxolan-3-ylmethanol
CID 70548598
oxepan-4-ylmethanol
CID 21094265
oxan-4-ylmethanol;oxolan-3-ylmethanol
CID 159525892
ethane;oxolane-3-carbaldehyde
CID 142909173
1-cyclopentyl-N-(oxan-3-ylmethyl)methanamine
CID 61342622
1,4-dioxepan-6-ylmethanol
CID 67454962
1-cyclopentyl-2-(oxan-3-yl)ethanone
CID 107135385
1-(oxan-3-yl)butan-2-one
CID 103847209
4-(hydroxymethyl)cyclohexane-1-carbaldehyde
CID 523023
(2S)-2-amino-3-(oxan-3-yl)propan-1-ol;hydrochloride
CID 91928336

Frequently Asked Questions

What is the IUPAC name of oxane-3-carbaldehyde;oxan-3-ylmethanol?
The IUPAC name of oxane-3-carbaldehyde;oxan-3-ylmethanol (CID 159628302) is oxane-3-carbaldehyde;oxan-3-ylmethanol.
What is the SMILES notation for oxane-3-carbaldehyde;oxan-3-ylmethanol?
The canonical SMILES for oxane-3-carbaldehyde;oxan-3-ylmethanol is O=CC1CCCOC1.OCC1CCCOC1.
What is the InChIKey of oxane-3-carbaldehyde;oxan-3-ylmethanol?
The InChIKey is MOUBLAVTQWMFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2.C6H10O2/c2*7-4-6-2-1-3-8-5-6/h6-7H,1-5H2;4,6H,1-3,5H2.
What are the key properties of oxane-3-carbaldehyde;oxan-3-ylmethanol?
oxane-3-carbaldehyde;oxan-3-ylmethanol has a molecular weight of 230.30 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxane-3-carbaldehyde;oxan-3-ylmethanol is sourced from PubChem (CID 159628302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).