3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one

C12H22O2 — CID 121015933

IUPAC3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one
SMILESC=CC(C)(O)C(CCC(C)C)C(C)=O
InChIInChI=1S/C12H22O2/c1-6-12(5,14)11(10(4)13)8-7-9(2)3/h6,9,11,14H,1,7-8H2,2-5H3
InChIKeyDJYJHCCTHBRTSA-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.56
Rot. Bonds6

About 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one

3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one (PubChem CID 121015933) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one.

Molecular Properties

Compound Name3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one
PubChem CID121015933
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one
SMILESC=CC(C)(O)C(CCC(C)C)C(C)=O
InChIInChI=1S/C12H22O2/c1-6-12(5,14)11(10(4)13)8-7-9(2)3/h6,9,11,14H,1,7-8H2,2-5H3
InChIKeyDJYJHCCTHBRTSA-UHFFFAOYSA-N
XLogP2.56
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one?
The IUPAC name of 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one (CID 121015933) is 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one.
What is the SMILES notation for 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one?
The canonical SMILES for 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one is C=CC(C)(O)C(CCC(C)C)C(C)=O.
What is the InChIKey of 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one?
The InChIKey is DJYJHCCTHBRTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-12(5,14)11(10(4)13)8-7-9(2)3/h6,9,11,14H,1,7-8H2,2-5H3.
What are the key properties of 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one?
3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one has a molecular weight of 198.31 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxybut-3-en-2-yl)-6-methylheptan-2-one is sourced from PubChem (CID 121015933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).