1-(1,3-dioxan-2-yl)heptan-1-one

C11H20O3 — CID 10679536

IUPAC1-(1,3-dioxan-2-yl)heptan-1-one
SMILESCCCCCCC(=O)C1OCCCO1
InChIInChI=1S/C11H20O3/c1-2-3-4-5-7-10(12)11-13-8-6-9-14-11/h11H,2-9H2,1H3
InChIKeyYVFCHEZEQYUCMW-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds6

About 1-(1,3-dioxan-2-yl)heptan-1-one

1-(1,3-dioxan-2-yl)heptan-1-one (PubChem CID 10679536) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-(1,3-dioxan-2-yl)heptan-1-one.

Molecular Properties

Compound Name1-(1,3-dioxan-2-yl)heptan-1-one
PubChem CID10679536
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name1-(1,3-dioxan-2-yl)heptan-1-one
SMILESCCCCCCC(=O)C1OCCCO1
InChIInChI=1S/C11H20O3/c1-2-3-4-5-7-10(12)11-13-8-6-9-14-11/h11H,2-9H2,1H3
InChIKeyYVFCHEZEQYUCMW-UHFFFAOYSA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(oxan-2-yl)nonan-1-one
CID 114966896
1-[(2R)-oxiran-2-yl]hexan-1-one
CID 177406041
1-cyclobutyldodecan-1-one
CID 115811550
1-(oxolan-2-yl)undecan-4-one
CID 114976697
1-(1,4-dioxan-2-yl)tridecan-1-one
CID 65350783
1-(3-methyloxolan-2-yl)nonan-1-one
CID 114966839
oxan-2-yl octanoate
CID 23405562
1-cyclohexyldecan-1-one
CID 63409715
1-morpholin-2-yloctan-1-one
CID 70601940
1-morpholin-2-ylhexadecan-1-one
CID 70404670
dodecanoic acid;2-methyloxirane;oxirane
CID 6453615
1-(oxolan-3-yl)nonan-1-one
CID 65330227

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dioxan-2-yl)heptan-1-one?
The IUPAC name of 1-(1,3-dioxan-2-yl)heptan-1-one (CID 10679536) is 1-(1,3-dioxan-2-yl)heptan-1-one.
What is the SMILES notation for 1-(1,3-dioxan-2-yl)heptan-1-one?
The canonical SMILES for 1-(1,3-dioxan-2-yl)heptan-1-one is CCCCCCC(=O)C1OCCCO1.
What is the InChIKey of 1-(1,3-dioxan-2-yl)heptan-1-one?
The InChIKey is YVFCHEZEQYUCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-2-3-4-5-7-10(12)11-13-8-6-9-14-11/h11H,2-9H2,1H3.
What are the key properties of 1-(1,3-dioxan-2-yl)heptan-1-one?
1-(1,3-dioxan-2-yl)heptan-1-one has a molecular weight of 200.28 g/mol, XLogP of 2.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dioxan-2-yl)heptan-1-one is sourced from PubChem (CID 10679536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).