6-heptan-3-yl-5-hydroxyoxan-2-one

C12H22O3 — CID 58805903

IUPAC6-heptan-3-yl-5-hydroxyoxan-2-one
SMILESCCCCC(CC)C1OC(=O)CCC1O
InChIInChI=1S/C12H22O3/c1-3-5-6-9(4-2)12-10(13)7-8-11(14)15-12/h9-10,12-13H,3-8H2,1-2H3
InChIKeyPMYYZUXXGIKHNL-UHFFFAOYSA-N
MW214.30 g/mol
LogP2.27
Rot. Bonds5

About 6-heptan-3-yl-5-hydroxyoxan-2-one

6-heptan-3-yl-5-hydroxyoxan-2-one (PubChem CID 58805903) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is 6-heptan-3-yl-5-hydroxyoxan-2-one.

Molecular Properties

Compound Name6-heptan-3-yl-5-hydroxyoxan-2-one
PubChem CID58805903
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name6-heptan-3-yl-5-hydroxyoxan-2-one
SMILESCCCCC(CC)C1OC(=O)CCC1O
InChIInChI=1S/C12H22O3/c1-3-5-6-9(4-2)12-10(13)7-8-11(14)15-12/h9-10,12-13H,3-8H2,1-2H3
InChIKeyPMYYZUXXGIKHNL-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-heptan-3-yl-5-hydroxyoxan-2-one?
The IUPAC name of 6-heptan-3-yl-5-hydroxyoxan-2-one (CID 58805903) is 6-heptan-3-yl-5-hydroxyoxan-2-one.
What is the SMILES notation for 6-heptan-3-yl-5-hydroxyoxan-2-one?
The canonical SMILES for 6-heptan-3-yl-5-hydroxyoxan-2-one is CCCCC(CC)C1OC(=O)CCC1O.
What is the InChIKey of 6-heptan-3-yl-5-hydroxyoxan-2-one?
The InChIKey is PMYYZUXXGIKHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-3-5-6-9(4-2)12-10(13)7-8-11(14)15-12/h9-10,12-13H,3-8H2,1-2H3.
What are the key properties of 6-heptan-3-yl-5-hydroxyoxan-2-one?
6-heptan-3-yl-5-hydroxyoxan-2-one has a molecular weight of 214.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptan-3-yl-5-hydroxyoxan-2-one is sourced from PubChem (CID 58805903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).