5-(6-methylheptan-2-yl)oxolan-2-one

C12H22O2 — CID 3020892

IUPAC5-(6-methylheptan-2-yl)oxolan-2-one
SMILESCC(C)CCCC(C)C1CCC(=O)O1
InChIInChI=1S/C12H22O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h9-11H,4-8H2,1-3H3
InChIKeyQHIZATOHFPWJAM-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.15
Rot. Bonds5

About 5-(6-methylheptan-2-yl)oxolan-2-one

5-(6-methylheptan-2-yl)oxolan-2-one (PubChem CID 3020892) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 5-(6-methylheptan-2-yl)oxolan-2-one.

Molecular Properties

Compound Name5-(6-methylheptan-2-yl)oxolan-2-one
PubChem CID3020892
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name5-(6-methylheptan-2-yl)oxolan-2-one
SMILESCC(C)CCCC(C)C1CCC(=O)O1
InChIInChI=1S/C12H22O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h9-11H,4-8H2,1-3H3
InChIKeyQHIZATOHFPWJAM-UHFFFAOYSA-N
XLogP3.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(6-methylheptan-2-yl)oxolan-2-one?
The IUPAC name of 5-(6-methylheptan-2-yl)oxolan-2-one (CID 3020892) is 5-(6-methylheptan-2-yl)oxolan-2-one.
What is the SMILES notation for 5-(6-methylheptan-2-yl)oxolan-2-one?
The canonical SMILES for 5-(6-methylheptan-2-yl)oxolan-2-one is CC(C)CCCC(C)C1CCC(=O)O1.
What is the InChIKey of 5-(6-methylheptan-2-yl)oxolan-2-one?
The InChIKey is QHIZATOHFPWJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-9(2)5-4-6-10(3)11-7-8-12(13)14-11/h9-11H,4-8H2,1-3H3.
What are the key properties of 5-(6-methylheptan-2-yl)oxolan-2-one?
5-(6-methylheptan-2-yl)oxolan-2-one has a molecular weight of 198.31 g/mol, XLogP of 3.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methylheptan-2-yl)oxolan-2-one is sourced from PubChem (CID 3020892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).