1,1-diethoxyheptan-3-one

C11H22O3 — CID 551471

IUPAC1,1-diethoxyheptan-3-one
SMILESCCCCC(=O)CC(OCC)OCC
InChIInChI=1S/C11H22O3/c1-4-7-8-10(12)9-11(13-5-2)14-6-3/h11H,4-9H2,1-3H3
InChIKeyFNSWXCHLAROPOF-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.53
Rot. Bonds9

About 1,1-diethoxyheptan-3-one

1,1-diethoxyheptan-3-one (PubChem CID 551471) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 1,1-diethoxyheptan-3-one.

Molecular Properties

Compound Name1,1-diethoxyheptan-3-one
PubChem CID551471
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name1,1-diethoxyheptan-3-one
SMILESCCCCC(=O)CC(OCC)OCC
InChIInChI=1S/C11H22O3/c1-4-7-8-10(12)9-11(13-5-2)14-6-3/h11H,4-9H2,1-3H3
InChIKeyFNSWXCHLAROPOF-UHFFFAOYSA-N
XLogP2.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-Diethoxy-3-pentanone
CID 12721727
2-Heptanone, 7,7-dimethoxy-
CID 11030320
3-Hexanone, 1,1-dimethoxy-
CID 11263660
1,1-Dimethoxyheptan-3-one
CID 10397274
6,6-Diethoxyhexan-3-one
CID 12538106
1,1-Diethoxyheptan-4-one
CID 12538107
1,1-Diethoxynonan-4-one
CID 12538108
4,6,6-Triethoxyhexan-2-one
CID 13445927
1-(Methoxymethoxy)decan-3-one
CID 71568248
1,1-Dimethoxyheptane-3,5-dione
CID 12371852
1-(1,3-Dioxolan-2-yl)heptan-2-one
CID 19854758
1,1-Dimethoxyoctan-4-one
CID 13193461

Frequently Asked Questions

What is the IUPAC name of 1,1-diethoxyheptan-3-one?
The IUPAC name of 1,1-diethoxyheptan-3-one (CID 551471) is 1,1-diethoxyheptan-3-one.
What is the SMILES notation for 1,1-diethoxyheptan-3-one?
The canonical SMILES for 1,1-diethoxyheptan-3-one is CCCCC(=O)CC(OCC)OCC.
What is the InChIKey of 1,1-diethoxyheptan-3-one?
The InChIKey is FNSWXCHLAROPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O3/c1-4-7-8-10(12)9-11(13-5-2)14-6-3/h11H,4-9H2,1-3H3.
What are the key properties of 1,1-diethoxyheptan-3-one?
1,1-diethoxyheptan-3-one has a molecular weight of 202.29 g/mol, XLogP of 2.53, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethoxyheptan-3-one is sourced from PubChem (CID 551471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).