5-(1,3-dioxan-2-yl)pentan-2-one

C9H16O3 — CID 174893387

IUPAC5-(1,3-dioxan-2-yl)pentan-2-one
SMILESCC(=O)CCCC1OCCCO1
InChIInChI=1S/C9H16O3/c1-8(10)4-2-5-9-11-6-3-7-12-9/h9H,2-7H2,1H3
InChIKeySPDDJYVROIQDCZ-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds4

About 5-(1,3-dioxan-2-yl)pentan-2-one

5-(1,3-dioxan-2-yl)pentan-2-one (PubChem CID 174893387) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5-(1,3-dioxan-2-yl)pentan-2-one.

Molecular Properties

Compound Name5-(1,3-dioxan-2-yl)pentan-2-one
PubChem CID174893387
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5-(1,3-dioxan-2-yl)pentan-2-one
SMILESCC(=O)CCCC1OCCCO1
InChIInChI=1S/C9H16O3/c1-8(10)4-2-5-9-11-6-3-7-12-9/h9H,2-7H2,1H3
InChIKeySPDDJYVROIQDCZ-UHFFFAOYSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-dioxan-2-yl)propan-2-one
CID 12688984
6-(1,3-dioxan-2-yl)hexyl acetate
CID 13162578
5-cyclopentylpentan-2-one
CID 18433881
2-[2-(1,3-dioxolan-2-yl)ethyl]-1,3-dioxane
CID 91071611
(2S)-2-amino-5-(1,3-dioxan-2-yl)pentanoic acid
CID 10856576
(2S)-2-amino-5-(1,3-dioxan-2-yl)pentanamide
CID 57364810
oxetane;pentan-2-one
CID 159710624
3-(1,3-dioxan-2-yl)-N-ethylpropan-1-amine
CID 142644869
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
2-(3-chloropropyl)-1,3-dioxepane
CID 14318108
4-oxopentyl 2-(oxolan-2-yl)acetate
CID 78875192
5-(thiolan-2-yl)pentan-2-one
CID 59028149

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxan-2-yl)pentan-2-one?
The IUPAC name of 5-(1,3-dioxan-2-yl)pentan-2-one (CID 174893387) is 5-(1,3-dioxan-2-yl)pentan-2-one.
What is the SMILES notation for 5-(1,3-dioxan-2-yl)pentan-2-one?
The canonical SMILES for 5-(1,3-dioxan-2-yl)pentan-2-one is CC(=O)CCCC1OCCCO1.
What is the InChIKey of 5-(1,3-dioxan-2-yl)pentan-2-one?
The InChIKey is SPDDJYVROIQDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(10)4-2-5-9-11-6-3-7-12-9/h9H,2-7H2,1H3.
What are the key properties of 5-(1,3-dioxan-2-yl)pentan-2-one?
5-(1,3-dioxan-2-yl)pentan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxan-2-yl)pentan-2-one is sourced from PubChem (CID 174893387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).