2-(oxan-4-ylmethyl)propane-1,3-diol

C9H18O3 — CID 79450518

IUPAC2-(oxan-4-ylmethyl)propane-1,3-diol
SMILESOCC(CO)CC1CCOCC1
InChIInChI=1S/C9H18O3/c10-6-9(7-11)5-8-1-3-12-4-2-8/h8-11H,1-7H2
InChIKeyIYYWRBMAHRUBAA-UHFFFAOYSA-N
MW174.24 g/mol
LogP0.40
Rot. Bonds4

About 2-(oxan-4-ylmethyl)propane-1,3-diol

2-(oxan-4-ylmethyl)propane-1,3-diol (PubChem CID 79450518) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(oxan-4-ylmethyl)propane-1,3-diol
PubChem CID79450518
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name2-(oxan-4-ylmethyl)propane-1,3-diol
SMILESOCC(CO)CC1CCOCC1
InChIInChI=1S/C9H18O3/c10-6-9(7-11)5-8-1-3-12-4-2-8/h8-11H,1-7H2
InChIKeyIYYWRBMAHRUBAA-UHFFFAOYSA-N
XLogP0.40
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(oxan-4-ylmethyl)butan-1-ol
CID 66059203
oxan-4-ylmethanol
CID 2773573
2-[(3-methylphenyl)methyl]-3-(oxan-4-yl)propan-1-ol
CID 66057601
1-cyclopentyl-3-(oxan-4-yl)propan-2-ol
CID 115789647
3-(oxan-4-ylmethylsulfanyl)propane-1,2-diol
CID 79683221
(2S)-3-methyl-2-[1-(oxan-4-yl)propan-2-ylamino]butan-1-ol
CID 103788127
2-(1,3-dioxolan-2-ylmethyl)propane-1,3-diol
CID 54397027
1-cyclopropyl-3-(oxan-4-yl)propan-1-ol
CID 63357856
3,3-dimethyl-1-(oxan-4-yl)butan-2-ol
CID 62606524
(2S)-1-(oxan-4-yl)propan-2-amine
CID 94422387
1-(oxan-4-yl)propan-2-amine
CID 21054632
2-amino-3-(oxan-4-yl)propanamide
CID 64990540

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)propane-1,3-diol?
The IUPAC name of 2-(oxan-4-ylmethyl)propane-1,3-diol (CID 79450518) is 2-(oxan-4-ylmethyl)propane-1,3-diol.
What is the SMILES notation for 2-(oxan-4-ylmethyl)propane-1,3-diol?
The canonical SMILES for 2-(oxan-4-ylmethyl)propane-1,3-diol is OCC(CO)CC1CCOCC1.
What is the InChIKey of 2-(oxan-4-ylmethyl)propane-1,3-diol?
The InChIKey is IYYWRBMAHRUBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c10-6-9(7-11)5-8-1-3-12-4-2-8/h8-11H,1-7H2.
What are the key properties of 2-(oxan-4-ylmethyl)propane-1,3-diol?
2-(oxan-4-ylmethyl)propane-1,3-diol has a molecular weight of 174.24 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-4-ylmethyl)propane-1,3-diol is sourced from PubChem (CID 79450518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).