2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one

C11H20O3 — CID 79416864

IUPAC2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one
SMILESCOCC(O)CC1CCCCCC1=O
InChIInChI=1S/C11H20O3/c1-14-8-10(12)7-9-5-3-2-4-6-11(9)13/h9-10,12H,2-8H2,1H3
InChIKeyRZSZYMBXRFQTKM-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.53
Rot. Bonds4

About 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one

2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one (PubChem CID 79416864) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one.

Molecular Properties

Compound Name2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one
PubChem CID79416864
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one
SMILESCOCC(O)CC1CCCCCC1=O
InChIInChI=1S/C11H20O3/c1-14-8-10(12)7-9-5-3-2-4-6-11(9)13/h9-10,12H,2-8H2,1H3
InChIKeyRZSZYMBXRFQTKM-UHFFFAOYSA-N
XLogP1.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one?
The IUPAC name of 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one (CID 79416864) is 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one.
What is the SMILES notation for 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one?
The canonical SMILES for 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one is COCC(O)CC1CCCCCC1=O.
What is the InChIKey of 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one?
The InChIKey is RZSZYMBXRFQTKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-14-8-10(12)7-9-5-3-2-4-6-11(9)13/h9-10,12H,2-8H2,1H3.
What are the key properties of 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one?
2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one has a molecular weight of 200.28 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methoxypropyl)cycloheptan-1-one is sourced from PubChem (CID 79416864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).