4-(2-methoxyethyl)heptan-3-one

C10H20O2 — CID 87922116

IUPAC4-(2-methoxyethyl)heptan-3-one
SMILESCCCC(CCOC)C(=O)CC
InChIInChI=1S/C10H20O2/c1-4-6-9(7-8-12-3)10(11)5-2/h9H,4-8H2,1-3H3
InChIKeyFMPRHVRFRKQSFC-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds7

About 4-(2-methoxyethyl)heptan-3-one

4-(2-methoxyethyl)heptan-3-one (PubChem CID 87922116) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-(2-methoxyethyl)heptan-3-one.

Molecular Properties

Compound Name4-(2-methoxyethyl)heptan-3-one
PubChem CID87922116
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name4-(2-methoxyethyl)heptan-3-one
SMILESCCCC(CCOC)C(=O)CC
InChIInChI=1S/C10H20O2/c1-4-6-9(7-8-12-3)10(11)5-2/h9H,4-8H2,1-3H3
InChIKeyFMPRHVRFRKQSFC-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)heptan-3-one?
The IUPAC name of 4-(2-methoxyethyl)heptan-3-one (CID 87922116) is 4-(2-methoxyethyl)heptan-3-one.
What is the SMILES notation for 4-(2-methoxyethyl)heptan-3-one?
The canonical SMILES for 4-(2-methoxyethyl)heptan-3-one is CCCC(CCOC)C(=O)CC.
What is the InChIKey of 4-(2-methoxyethyl)heptan-3-one?
The InChIKey is FMPRHVRFRKQSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-6-9(7-8-12-3)10(11)5-2/h9H,4-8H2,1-3H3.
What are the key properties of 4-(2-methoxyethyl)heptan-3-one?
4-(2-methoxyethyl)heptan-3-one has a molecular weight of 172.27 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)heptan-3-one is sourced from PubChem (CID 87922116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).